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

C26H22BrClFNO4 — CID 132769337

IUPAC2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCC1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(Br)c3)ccc2O1
InChIInChI=1S/C26H22BrClFNO4/c1-26(12-16-5-7-22(29)21(28)10-16)13-19-11-18(6-8-23(19)34-26)25(33)30(15-24(31)32)14-17-3-2-4-20(27)9-17/h2-11H,12-15H2,1H3,(H,31,32)
InChIKeyYHNXUACPHXDIPD-UHFFFAOYSA-N
MW546.82 g/mol
LogP5.90
Rot. Bonds7

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

2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 132769337) has the molecular formula C26H22BrClFNO4 and a molecular weight of 546.82 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
PubChem CID132769337
Molecular FormulaC26H22BrClFNO4
Molecular Weight546.82 g/mol
Exact Mass545.04
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCC1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(Br)c3)ccc2O1
InChIInChI=1S/C26H22BrClFNO4/c1-26(12-16-5-7-22(29)21(28)10-16)13-19-11-18(6-8-23(19)34-26)25(33)30(15-24(31)32)14-17-3-2-4-20(27)9-17/h2-11H,12-15H2,1H3,(H,31,32)
InChIKeyYHNXUACPHXDIPD-UHFFFAOYSA-N
XLogP5.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 132769337) is 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is CC1(Cc2ccc(F)c(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(Br)c3)ccc2O1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The InChIKey is YHNXUACPHXDIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClFNO4/c1-26(12-16-5-7-22(29)21(28)10-16)13-19-11-18(6-8-23(19)34-26)25(33)30(15-24(31)32)14-17-3-2-4-20(27)9-17/h2-11H,12-15H2,1H3,(H,31,32).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 546.82 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132769337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).