2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid

C27H23ClF3NO4 — CID 110165322

IUPAC2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
SMILESCC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1
InChIInChI=1S/C27H23ClF3NO4/c1-27(12-17-5-7-20(28)22(30)10-17)13-19-9-16(6-8-23(19)36-27)11-24(33)32(15-25(34)35)14-18-3-2-4-21(29)26(18)31/h2-10H,11-15H2,1H3,(H,34,35)
InChIKeyHFCHJSLAZPUQQC-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.35
Rot. Bonds8

About 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid

2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid (PubChem CID 110165322) has the molecular formula C27H23ClF3NO4 and a molecular weight of 517.93 g/mol. Its IUPAC name is 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
PubChem CID110165322
Molecular FormulaC27H23ClF3NO4
Molecular Weight517.93 g/mol
Exact Mass517.13
IUPAC Name2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
SMILESCC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1
InChIInChI=1S/C27H23ClF3NO4/c1-27(12-17-5-7-20(28)22(30)10-17)13-19-9-16(6-8-23(19)36-27)11-24(33)32(15-25(34)35)14-18-3-2-4-21(29)26(18)31/h2-10H,11-15H2,1H3,(H,34,35)
InChIKeyHFCHJSLAZPUQQC-UHFFFAOYSA-N
XLogP5.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165350
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
CID 124976684
2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165317
2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
CID 124980035
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165244
2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165343
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 155988149
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid
CID 125022631
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 110165326
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208
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
2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 132768472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid (CID 110165322) is 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid is CC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3F)ccc2O1.
What is the InChIKey of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The InChIKey is HFCHJSLAZPUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO4/c1-27(12-17-5-7-20(28)22(30)10-17)13-19-9-16(6-8-23(19)36-27)11-24(33)32(15-25(34)35)14-18-3-2-4-21(29)26(18)31/h2-10H,11-15H2,1H3,(H,34,35).
What are the key properties of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid has a molecular weight of 517.93 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).