2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid

C29H30ClNO4 — CID 110077066

IUPAC2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1
InChIInChI=1S/C29H30ClNO4/c1-29(18-22-9-12-25(30)13-10-22)19-24-16-23(11-14-26(24)35-29)17-27(32)31(20-28(33)34)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-14,16H,5,8,15,17-20H2,1H3,(H,33,34)
InChIKeyWIAMOEYUVFERJT-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.36
Rot. Bonds10

About 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid

2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid (PubChem CID 110077066) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid
PubChem CID110077066
Molecular FormulaC29H30ClNO4
Molecular Weight492.02 g/mol
Exact Mass491.19
IUPAC Name2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1
InChIInChI=1S/C29H30ClNO4/c1-29(18-22-9-12-25(30)13-10-22)19-24-16-23(11-14-26(24)35-29)17-27(32)31(20-28(33)34)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-14,16H,5,8,15,17-20H2,1H3,(H,33,34)
InChIKeyWIAMOEYUVFERJT-UHFFFAOYSA-N
XLogP5.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid with MolForge

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Related Compounds

2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid
CID 124996827
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-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 132768472
2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124982574
2-[2-(2-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165254
2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124991987
2-[2-(2-fluorophenyl)ethyl-[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 129455837
2-[2-(4-fluorophenyl)ethyl-[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 125012190
2-[[2-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 129454300
2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165261
3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid
CID 110165275
2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124961053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid (CID 110077066) is 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid is CC1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1.
What is the InChIKey of 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid?
The InChIKey is WIAMOEYUVFERJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO4/c1-29(18-22-9-12-25(30)13-10-22)19-24-16-23(11-14-26(24)35-29)17-27(32)31(20-28(33)34)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-14,16H,5,8,15,17-20H2,1H3,(H,33,34).
What are the key properties of 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid?
2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid has a molecular weight of 492.02 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 110077066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).