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

C27H24BrClFNO4 — CID 124961053

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C27H24BrClFNO4/c1-27(13-17-2-7-22(29)8-3-17)14-20-10-18(4-9-24(20)35-27)11-25(32)31(16-26(33)34)15-19-5-6-21(28)12-23(19)30/h2-10,12H,11,13-16H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyGYUDDVMSIQYZHU-MHZLTWQESA-N
MW560.85 g/mol
LogP5.83
Rot. Bonds8

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

2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 124961053) has the molecular formula C27H24BrClFNO4 and a molecular weight of 560.85 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
PubChem CID124961053
Molecular FormulaC27H24BrClFNO4
Molecular Weight560.85 g/mol
Exact Mass559.06
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C27H24BrClFNO4/c1-27(13-17-2-7-22(29)8-3-17)14-20-10-18(4-9-24(20)35-27)11-25(32)31(16-26(33)34)15-19-5-6-21(28)12-23(19)30/h2-10,12H,11,13-16H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyGYUDDVMSIQYZHU-MHZLTWQESA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 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) is 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
The InChIKey is GYUDDVMSIQYZHU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24BrClFNO4/c1-27(13-17-2-7-22(29)8-3-17)14-20-10-18(4-9-24(20)35-27)11-25(32)31(16-26(33)34)15-19-5-6-21(28)12-23(19)30/h2-10,12H,11,13-16H2,1H3,(H,33,34)/t27-/m0/s1.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 560.85 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl-[2-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 124961053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).