(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne

C233H158FN13O27 — CID 163613527

IUPAC(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(/C=C/C(=O)OCCOCCN)cn1.Cc1ccc(/C=C/C(=O)OCCCN)cc1.NCCCOC(=O)/C=C/c1ccc(F)cc1.NCCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.NCCCOC(=O)/C=C/c1ccccn1.NCCOCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.NCCOCCOCCCC(=O)/C=C/c1ccccc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCN)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCOCCN)cc1
InChIInChI=1S/C112H6.C16H23NO3.C15H19NO5.C14H16N2O3.C14H17NO4.C13H18N2O4.C13H14N2O2.C13H17NO2.C12H14FNO2.C11H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;17-10-12-20-14-13-19-11-4-7-16(18)9-8-15-5-2-1-3-6-15;16-5-6-18-7-8-21-15(17)4-2-12-1-3-13-14(11-12)20-10-9-19-13;1-16-13-5-2-12(3-6-13)4-7-14(17)19-11-10-18-9-8-15;15-6-1-7-19-14(16)5-3-11-2-4-12-13(10-11)18-9-8-17-12;1-17-12-4-2-11(10-15-12)3-5-13(16)19-9-8-18-7-6-14;1-15-12-6-3-11(4-7-12)5-8-13(16)17-10-2-9-14;1-11-3-5-12(6-4-11)7-8-13(15)16-10-2-9-14;13-11-5-2-10(3-6-11)4-7-12(15)16-9-1-8-14;12-7-3-9-15-11(14)6-5-10-4-1-2-8-13-10/h1-2H3;1-3,5-6,8-9H,4,7,10-14,17H2;1-4,11H,5-10,16H2;2-7H,8-11,15H2;2-5,10H,1,6-9,15H2;2-5,10H,6-9,14H2,1H3;3-8H,2,9-10,14H2;3-8H,2,9-10,14H2,1H3;2-7H,1,8-9,14H2;1-2,4-6,8H,3,7,9,12H2/b;9-8+;4-2+;7-4+;2*5-3+;8-5+;8-7+;7-4+;6-5+
InChIKeyHHZFWUPWWHRBRD-JVSYICHPSA-N
MW3590.89 g/mol
LogP14.76
Rot. Bonds58

About (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne

(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne (PubChem CID 163613527) has the molecular formula C233H158FN13O27 and a molecular weight of 3590.89 g/mol. Its IUPAC name is (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne.

Molecular Properties

Compound Name(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne
PubChem CID163613527
Molecular FormulaC233H158FN13O27
Molecular Weight3590.89 g/mol
Exact Mass3588.14
IUPAC Name(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(/C=C/C(=O)OCCOCCN)cn1.Cc1ccc(/C=C/C(=O)OCCCN)cc1.NCCCOC(=O)/C=C/c1ccc(F)cc1.NCCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.NCCCOC(=O)/C=C/c1ccccn1.NCCOCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.NCCOCCOCCCC(=O)/C=C/c1ccccc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCN)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCOCCN)cc1
InChIInChI=1S/C112H6.C16H23NO3.C15H19NO5.C14H16N2O3.C14H17NO4.C13H18N2O4.C13H14N2O2.C13H17NO2.C12H14FNO2.C11H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;17-10-12-20-14-13-19-11-4-7-16(18)9-8-15-5-2-1-3-6-15;16-5-6-18-7-8-21-15(17)4-2-12-1-3-13-14(11-12)20-10-9-19-13;1-16-13-5-2-12(3-6-13)4-7-14(17)19-11-10-18-9-8-15;15-6-1-7-19-14(16)5-3-11-2-4-12-13(10-11)18-9-8-17-12;1-17-12-4-2-11(10-15-12)3-5-13(16)19-9-8-18-7-6-14;1-15-12-6-3-11(4-7-12)5-8-13(16)17-10-2-9-14;1-11-3-5-12(6-4-11)7-8-13(15)16-10-2-9-14;13-11-5-2-10(3-6-11)4-7-12(15)16-9-1-8-14;12-7-3-9-15-11(14)6-5-10-4-1-2-8-13-10/h1-2H3;1-3,5-6,8-9H,4,7,10-14,17H2;1-4,11H,5-10,16H2;2-7H,8-11,15H2;2-5,10H,1,6-9,15H2;2-5,10H,6-9,14H2,1H3;3-8H,2,9-10,14H2;3-8H,2,9-10,14H2,1H3;2-7H,1,8-9,14H2;1-2,4-6,8H,3,7,9,12H2/b;9-8+;4-2+;7-4+;2*5-3+;8-5+;8-7+;7-4+;6-5+
InChIKeyHHZFWUPWWHRBRD-JVSYICHPSA-N
XLogP14.76
TPSA588.45 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds58
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003590.89
LogP ≤ 514.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne with MolForge

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Related Compounds

5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;dohecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101-henpentacontayne
CID 167579473
5,5-dimethylhexyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-isocyanophenyl)prop-2-enoate;5,5-dimethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;5,5-dimethylhexyl (2E,4E)-5-phenylpenta-2,4-dienoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(4,4-dimethylpentoxy)ethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate;hexahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105-tripentacontayne
CID 167616151
nonapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157-nonaheptacontayne;pentyl (E)-3-(4-isocyanophenyl)prop-2-enoate
CID 163940128
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897
2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723978
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 75363601
(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
CID 175804582
[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954362
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne?
The IUPAC name of (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne (CID 163613527) is (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne.
What is the SMILES notation for (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne?
The canonical SMILES for (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(/C=C/C(=O)OCCOCCN)cn1.Cc1ccc(/C=C/C(=O)OCCCN)cc1.NCCCOC(=O)/C=C/c1ccc(F)cc1.NCCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.NCCCOC(=O)/C=C/c1ccccn1.NCCOCCOC(=O)/C=C/c1ccc2c(c1)OCCO2.NCCOCCOCCCC(=O)/C=C/c1ccccc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCCN)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)OCCOCCN)cc1.
What is the InChIKey of (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne?
The InChIKey is HHZFWUPWWHRBRD-JVSYICHPSA-N. The full InChI is InChI=1S/C112H6.C16H23NO3.C15H19NO5.C14H16N2O3.C14H17NO4.C13H18N2O4.C13H14N2O2.C13H17NO2.C12H14FNO2.C11H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;17-10-12-20-14-13-19-11-4-7-16(18)9-8-15-5-2-1-3-6-15;16-5-6-18-7-8-21-15(17)4-2-12-1-3-13-14(11-12)20-10-9-19-13;1-16-13-5-2-12(3-6-13)4-7-14(17)19-11-10-18-9-8-15;15-6-1-7-19-14(16)5-3-11-2-4-12-13(10-11)18-9-8-17-12;1-17-12-4-2-11(10-15-12)3-5-13(16)19-9-8-18-7-6-14;1-15-12-6-3-11(4-7-12)5-8-13(16)17-10-2-9-14;1-11-3-5-12(6-4-11)7-8-13(15)16-10-2-9-14;13-11-5-2-10(3-6-11)4-7-12(15)16-9-1-8-14;12-7-3-9-15-11(14)6-5-10-4-1-2-8-13-10/h1-2H3;1-3,5-6,8-9H,4,7,10-14,17H2;1-4,11H,5-10,16H2;2-7H,8-11,15H2;2-5,10H,1,6-9,15H2;2-5,10H,6-9,14H2,1H3;3-8H,2,9-10,14H2;3-8H,2,9-10,14H2,1H3;2-7H,1,8-9,14H2;1-2,4-6,8H,3,7,9,12H2/b;9-8+;4-2+;7-4+;2*5-3+;8-5+;8-7+;7-4+;6-5+.
What are the key properties of (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne?
(E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne has a molecular weight of 3590.89 g/mol, XLogP of 14.76, 58 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-(2-aminoethoxy)ethoxy]-1-phenylhex-1-en-3-one;2-(2-aminoethoxy)ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(4-isocyanophenyl)prop-2-enoate;2-(2-aminoethoxy)ethyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate;3-aminopropyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate;3-aminopropyl (E)-3-(4-fluorophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-isocyanophenyl)prop-2-enoate;3-aminopropyl (E)-3-(4-methylphenyl)prop-2-enoate;3-aminopropyl (E)-3-pyridin-2-ylprop-2-enoate;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne is sourced from PubChem (CID 163613527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).