3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid

C35H34ClNO5 — CID 132769576

IUPAC3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid
SMILESCOc1cc(C(=O)N(CCC(=O)O)CC(c2ccccc2)c2ccccc2)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C35H34ClNO5/c1-35(21-24-13-15-29(36)16-14-24)22-28-19-27(20-31(41-2)33(28)42-35)34(40)37(18-17-32(38)39)23-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20,30H,17-18,21-23H2,1-2H3,(H,38,39)
InChIKeyMKFYUDBXJXHALA-UHFFFAOYSA-N
MW584.11 g/mol
LogP7.03
Rot. Bonds11

About 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid

3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid (PubChem CID 132769576) has the molecular formula C35H34ClNO5 and a molecular weight of 584.11 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid
PubChem CID132769576
Molecular FormulaC35H34ClNO5
Molecular Weight584.11 g/mol
Exact Mass583.21
IUPAC Name3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid
SMILESCOc1cc(C(=O)N(CCC(=O)O)CC(c2ccccc2)c2ccccc2)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C35H34ClNO5/c1-35(21-24-13-15-29(36)16-14-24)22-28-19-27(20-31(41-2)33(28)42-35)34(40)37(18-17-32(38)39)23-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20,30H,17-18,21-23H2,1-2H3,(H,38,39)
InChIKeyMKFYUDBXJXHALA-UHFFFAOYSA-N
XLogP7.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 110165258
2-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-N-propan-2-yl-3H-1-benzofuran-5-carboxamide
CID 110167508
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077100
2-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110161411
2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 125003534
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid
CID 110165311
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 125003974
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110165331
2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110167500
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 125013825
2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 125006318

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid (CID 132769576) is 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid is COc1cc(C(=O)N(CCC(=O)O)CC(c2ccccc2)c2ccccc2)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid?
The InChIKey is MKFYUDBXJXHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClNO5/c1-35(21-24-13-15-29(36)16-14-24)22-28-19-27(20-31(41-2)33(28)42-35)34(40)37(18-17-32(38)39)23-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20,30H,17-18,21-23H2,1-2H3,(H,38,39).
What are the key properties of 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid?
3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid has a molecular weight of 584.11 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid is sourced from PubChem (CID 132769576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).