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

C27H24ClF2NO4 — CID 124976684

IUPAC2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1
InChIInChI=1S/C27H24ClF2NO4/c1-27(13-18-5-7-22(28)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(29)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyLHGYCFDVTXRTNM-MHZLTWQESA-N
MW499.94 g/mol
LogP5.21
Rot. Bonds8

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

2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid (PubChem CID 124976684) has the molecular formula C27H24ClF2NO4 and a molecular weight of 499.94 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
PubChem CID124976684
Molecular FormulaC27H24ClF2NO4
Molecular Weight499.94 g/mol
Exact Mass499.14
IUPAC Name2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1
InChIInChI=1S/C27H24ClF2NO4/c1-27(13-18-5-7-22(28)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(29)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyLHGYCFDVTXRTNM-MHZLTWQESA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.94
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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-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-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-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
CID 110165322
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-[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-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 129457641
2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124954265
2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 129454518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 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) is 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc2O1.
What is the InChIKey of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is LHGYCFDVTXRTNM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24ClF2NO4/c1-27(13-18-5-7-22(28)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(29)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 499.94 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 124976684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).