methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid

C72H63BrF3N3O12 — CID 159921722

IUPACmethyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc2oc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)nc2c1.CC#CC(CC(=O)OC)c1ccc(O)c(N)c1.CC#CC(CC(=O)OC)c1ccc(O)cc1.CC#CC(CC(=O)OC)c1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C26H18F3NO3.C20H16BrNO3.C13H15NO3.C13H14O3/c1-2-4-17(15-24(31)32)19-9-12-23-22(14-19)30-25(33-23)20-6-3-5-18(13-20)16-7-10-21(11-8-16)26(27,28)29;1-3-5-13(12-19(23)24-2)14-8-9-18-17(11-14)22-20(25-18)15-6-4-7-16(21)10-15;1-3-4-9(8-13(16)17-2)10-5-6-12(15)11(14)7-10;1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h3,5-14,17H,15H2,1H3,(H,31,32);4,6-11,13H,12H2,1-2H3;5-7,9,15H,8,14H2,1-2H3;5-8,11,14H,9H2,1-2H3
InChIKeyNYMHKBCJJZCKAZ-UHFFFAOYSA-N
MW1299.20 g/mol
LogP15.40
Rot. Bonds15

About methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid

methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid (PubChem CID 159921722) has the molecular formula C72H63BrF3N3O12 and a molecular weight of 1299.20 g/mol. Its IUPAC name is methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
PubChem CID159921722
Molecular FormulaC72H63BrF3N3O12
Molecular Weight1299.20 g/mol
Exact Mass1297.35
IUPAC Namemethyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc2oc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)nc2c1.CC#CC(CC(=O)OC)c1ccc(O)c(N)c1.CC#CC(CC(=O)OC)c1ccc(O)cc1.CC#CC(CC(=O)OC)c1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C26H18F3NO3.C20H16BrNO3.C13H15NO3.C13H14O3/c1-2-4-17(15-24(31)32)19-9-12-23-22(14-19)30-25(33-23)20-6-3-5-18(13-20)16-7-10-21(11-8-16)26(27,28)29;1-3-5-13(12-19(23)24-2)14-8-9-18-17(11-14)22-20(25-18)15-6-4-7-16(21)10-15;1-3-4-9(8-13(16)17-2)10-5-6-12(15)11(14)7-10;1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h3,5-14,17H,15H2,1H3,(H,31,32);4,6-11,13H,12H2,1-2H3;5-7,9,15H,8,14H2,1-2H3;5-8,11,14H,9H2,1-2H3
InChIKeyNYMHKBCJJZCKAZ-UHFFFAOYSA-N
XLogP15.40
TPSA234.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.20
LogP ≤ 515.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid with MolForge

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Related Compounds

methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate
CID 59132779
3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
CID 142779797
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid
CID 158223816
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850782
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850714
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-(4-tert-butylphenoxy)acetamide
CID 21211486
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
The IUPAC name of methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid (CID 159921722) is methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid.
What is the SMILES notation for methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
The canonical SMILES for methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc2oc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)nc2c1.CC#CC(CC(=O)OC)c1ccc(O)c(N)c1.CC#CC(CC(=O)OC)c1ccc(O)cc1.CC#CC(CC(=O)OC)c1ccc2oc(-c3cccc(Br)c3)nc2c1.
What is the InChIKey of methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
The InChIKey is NYMHKBCJJZCKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO3.C20H16BrNO3.C13H15NO3.C13H14O3/c1-2-4-17(15-24(31)32)19-9-12-23-22(14-19)30-25(33-23)20-6-3-5-18(13-20)16-7-10-21(11-8-16)26(27,28)29;1-3-5-13(12-19(23)24-2)14-8-9-18-17(11-14)22-20(25-18)15-6-4-7-16(21)10-15;1-3-4-9(8-13(16)17-2)10-5-6-12(15)11(14)7-10;1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h3,5-14,17H,15H2,1H3,(H,31,32);4,6-11,13H,12H2,1-2H3;5-7,9,15H,8,14H2,1-2H3;5-8,11,14H,9H2,1-2H3.
What are the key properties of methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid has a molecular weight of 1299.20 g/mol, XLogP of 15.40, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid is sourced from PubChem (CID 159921722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).