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

C26H22BrF2NO4 — CID 124950546

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESC[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C26H22BrF2NO4/c1-26(12-17-4-2-3-5-21(17)28)13-19-10-16(7-9-23(19)34-26)25(33)30(15-24(31)32)14-18-6-8-20(27)11-22(18)29/h2-11H,12-15H2,1H3,(H,31,32)/t26-/m1/s1
InChIKeyDCLGCZIKWIVJQH-AREMUKBSSA-N
MW530.37 g/mol
LogP5.39
Rot. Bonds7

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

2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 124950546) has the molecular formula C26H22BrF2NO4 and a molecular weight of 530.37 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
PubChem CID124950546
Molecular FormulaC26H22BrF2NO4
Molecular Weight530.37 g/mol
Exact Mass529.07
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESC[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C26H22BrF2NO4/c1-26(12-17-4-2-3-5-21(17)28)13-19-10-16(7-9-23(19)34-26)25(33)30(15-24(31)32)14-18-6-8-20(27)11-22(18)29/h2-11H,12-15H2,1H3,(H,31,32)/t26-/m1/s1
InChIKeyDCLGCZIKWIVJQH-AREMUKBSSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.37
LogP ≤ 55.39
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-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 124950546) is 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The InChIKey is DCLGCZIKWIVJQH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22BrF2NO4/c1-26(12-17-4-2-3-5-21(17)28)13-19-10-16(7-9-23(19)34-26)25(33)30(15-24(31)32)14-18-6-8-20(27)11-22(18)29/h2-11H,12-15H2,1H3,(H,31,32)/t26-/m1/s1.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 530.37 g/mol, XLogP of 5.39, 7 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-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 124950546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).