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

C28H28ClNO5 — CID 110077050

IUPAC2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C28H28ClNO5/c1-28(16-20-8-10-23(29)11-9-20)17-22-14-21(15-24(34-2)26(22)35-28)27(33)30(18-25(31)32)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)
InChIKeyWOUDBIXEGVDNHF-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.05
Rot. Bonds9

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

2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 110077050) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
PubChem CID110077050
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2ccccc2)CC(=O)O)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C28H28ClNO5/c1-28(16-20-8-10-23(29)11-9-20)17-22-14-21(15-24(34-2)26(22)35-28)27(33)30(18-25(31)32)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32)
InChIKeyWOUDBIXEGVDNHF-UHFFFAOYSA-N
XLogP5.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 110165258
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-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110165331
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-(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-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-N-propan-2-yl-3H-1-benzofuran-5-carboxamide
CID 110167508
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-[[(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-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110161411
2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110161436

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid (CID 110077050) is 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid is COc1cc(C(=O)N(CCc2ccccc2)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-phenylethyl)amino]acetic acid?
The InChIKey is WOUDBIXEGVDNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-28(16-20-8-10-23(29)11-9-20)17-22-14-21(15-24(34-2)26(22)35-28)27(33)30(18-25(31)32)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 493.99 g/mol, XLogP of 5.05, 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-phenylethyl)amino]acetic acid is sourced from PubChem (CID 110077050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).