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

C28H26BrClFNO4 — CID 124958554

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C28H26BrClFNO4/c1-28(14-19-2-8-23(30)9-3-19)15-21-12-18(4-10-25(21)36-28)5-11-26(33)32(17-27(34)35)16-20-6-7-22(29)13-24(20)31/h2-4,6-10,12-13H,5,11,14-17H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyGHFDDZKFCQLDMN-NDEPHWFRSA-N
MW574.87 g/mol
LogP6.22
Rot. Bonds9

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

2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid (PubChem CID 124958554) has the molecular formula C28H26BrClFNO4 and a molecular weight of 574.87 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
PubChem CID124958554
Molecular FormulaC28H26BrClFNO4
Molecular Weight574.87 g/mol
Exact Mass573.07
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C28H26BrClFNO4/c1-28(14-19-2-8-23(30)9-3-19)15-21-12-18(4-10-25(21)36-28)5-11-26(33)32(17-27(34)35)16-20-6-7-22(29)13-24(20)31/h2-4,6-10,12-13H,5,11,14-17H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyGHFDDZKFCQLDMN-NDEPHWFRSA-N
XLogP6.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 56.22
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-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid (CID 124958554) is 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?
The InChIKey is GHFDDZKFCQLDMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26BrClFNO4/c1-28(14-19-2-8-23(30)9-3-19)15-21-12-18(4-10-25(21)36-28)5-11-26(33)32(17-27(34)35)16-20-6-7-22(29)13-24(20)31/h2-4,6-10,12-13H,5,11,14-17H2,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid has a molecular weight of 574.87 g/mol, XLogP of 6.22, 9 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-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 124958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).