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

C27H24Cl2FNO5 — CID 110165311

IUPAC2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc2c1OC(C)(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C27H24Cl2FNO5/c1-27(12-16-7-8-21(29)22(30)9-16)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-17-5-3-4-6-20(17)28/h3-11H,12-15H2,1-2H3,(H,32,33)
InChIKeyNMVJPZZSXZCFDH-UHFFFAOYSA-N
MW532.40 g/mol
LogP5.80
Rot. Bonds8

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

2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid (PubChem CID 110165311) has the molecular formula C27H24Cl2FNO5 and a molecular weight of 532.40 g/mol. Its IUPAC name is 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid
PubChem CID110165311
Molecular FormulaC27H24Cl2FNO5
Molecular Weight532.40 g/mol
Exact Mass531.10
IUPAC Name2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc2c1OC(C)(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C27H24Cl2FNO5/c1-27(12-16-7-8-21(29)22(30)9-16)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-17-5-3-4-6-20(17)28/h3-11H,12-15H2,1-2H3,(H,32,33)
InChIKeyNMVJPZZSXZCFDH-UHFFFAOYSA-N
XLogP5.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(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
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
2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077087
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 110165258
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050
2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110165210
2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 125003534
2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 124997246
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid (CID 110165311) is 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid is COc1cc(C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc2c1OC(C)(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is NMVJPZZSXZCFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FNO5/c1-27(12-16-7-8-21(29)22(30)9-16)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-17-5-3-4-6-20(17)28/h3-11H,12-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid?
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 532.40 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).