methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

C60H66N4O6 — CID 101270557

IUPACmethyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2cc(OCc5cc(C)cc(C)c5)cc(OCc5cc(C)cc(C)c5)c2)C(C)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C
InChIInChI=1S/C60H66N4O6/c1-13-46-39(9)59-58(43-25-44(69-31-41-21-33(3)19-34(4)22-41)27-45(26-43)70-32-42-23-35(5)20-36(6)24-42)60-40(10)47(14-2)53(64-60)29-51-38(8)49(16-18-57(66)68-12)55(62-51)30-54-48(15-17-56(65)67-11)37(7)50(61-54)28-52(46)63-59/h19-30,61-62H,13-18,31-32H2,1-12H3/b50-28-,51-29-,52-28-,53-29-,54-30-,55-30-,59-58-,60-58-
InChIKeyHKVAUMHHYDNICG-BDKYKHEZSA-N
MW939.21 g/mol
LogP13.88
Rot. Bonds15

About methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 101270557) has the molecular formula C60H66N4O6 and a molecular weight of 939.21 g/mol. Its IUPAC name is methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
PubChem CID101270557
Molecular FormulaC60H66N4O6
Molecular Weight939.21 g/mol
Exact Mass938.50
IUPAC Namemethyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
SMILESCCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2cc(OCc5cc(C)cc(C)c5)cc(OCc5cc(C)cc(C)c5)c2)C(C)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C
InChIInChI=1S/C60H66N4O6/c1-13-46-39(9)59-58(43-25-44(69-31-41-21-33(3)19-34(4)22-41)27-45(26-43)70-32-42-23-35(5)20-36(6)24-42)60-40(10)47(14-2)53(64-60)29-51-38(8)49(16-18-57(66)68-12)55(62-51)30-54-48(15-17-56(65)67-11)37(7)50(61-54)28-52(46)63-59/h19-30,61-62H,13-18,31-32H2,1-12H3/b50-28-,51-29-,52-28-,53-29-,54-30-,55-30-,59-58-,60-58-
InChIKeyHKVAUMHHYDNICG-BDKYKHEZSA-N
XLogP13.88
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.21
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10700129
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
CID 101041340
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10699601
methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
CID 10652224
methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate
CID 11319943
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 11029592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate (CID 101270557) is methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2cc(OCc5cc(C)cc(C)c5)cc(OCc5cc(C)cc(C)c5)c2)C(C)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.
What is the InChIKey of methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
The InChIKey is HKVAUMHHYDNICG-BDKYKHEZSA-N. The full InChI is InChI=1S/C60H66N4O6/c1-13-46-39(9)59-58(43-25-44(69-31-41-21-33(3)19-34(4)22-41)27-45(26-43)70-32-42-23-35(5)20-36(6)24-42)60-40(10)47(14-2)53(64-60)29-51-38(8)49(16-18-57(66)68-12)55(62-51)30-54-48(15-17-56(65)67-11)37(7)50(61-54)28-52(46)63-59/h19-30,61-62H,13-18,31-32H2,1-12H3/b50-28-,51-29-,52-28-,53-29-,54-30-,55-30-,59-58-,60-58-.
What are the key properties of methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate?
methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 939.21 g/mol, XLogP of 13.88, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 101270557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).