2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid

C29H30ClNO5 — CID 110165258

IUPAC2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2C)CC(=O)O)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C29H30ClNO5/c1-19-6-4-5-7-21(19)12-13-31(18-26(32)33)28(34)22-14-23-17-29(2,36-27(23)25(15-22)35-3)16-20-8-10-24(30)11-9-20/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,32,33)
InChIKeyKTHVEWHHSNGVER-UHFFFAOYSA-N
MW508.01 g/mol
LogP5.36
Rot. Bonds9

About 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid

2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid (PubChem CID 110165258) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
PubChem CID110165258
Molecular FormulaC29H30ClNO5
Molecular Weight508.01 g/mol
Exact Mass507.18
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2C)CC(=O)O)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C29H30ClNO5/c1-19-6-4-5-7-21(19)12-13-31(18-26(32)33)28(34)22-14-23-17-29(2,36-27(23)25(15-22)35-3)16-20-8-10-24(30)11-9-20/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,32,33)
InChIKeyKTHVEWHHSNGVER-UHFFFAOYSA-N
XLogP5.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 55.36
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-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 125003534
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077100
3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid
CID 132769576
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-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124999478
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-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid
CID 110165294
2-[[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 124982584
2-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-N-propan-2-yl-3H-1-benzofuran-5-carboxamide
CID 110167508
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
2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077087

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid (CID 110165258) is 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid is COc1cc(C(=O)N(CCc2ccccc2C)CC(=O)O)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
The InChIKey is KTHVEWHHSNGVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO5/c1-19-6-4-5-7-21(19)12-13-31(18-26(32)33)28(34)22-14-23-17-29(2,36-27(23)25(15-22)35-3)16-20-8-10-24(30)11-9-20/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid?
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 508.01 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110165258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).