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

C26H23ClFNO4 — CID 124966208

IUPAC2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1
InChIInChI=1S/C26H23ClFNO4/c1-26(13-18-7-9-21(27)22(28)11-18)14-20-12-19(8-10-23(20)33-26)25(32)29(16-24(30)31)15-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,30,31)/t26-/m0/s1
InChIKeyIKFBQVFCKPZSSK-SANMLTNESA-N
MW467.92 g/mol
LogP5.14
Rot. Bonds7

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

2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 124966208) has the molecular formula C26H23ClFNO4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
PubChem CID124966208
Molecular FormulaC26H23ClFNO4
Molecular Weight467.92 g/mol
Exact Mass467.13
IUPAC Name2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1
InChIInChI=1S/C26H23ClFNO4/c1-26(13-18-7-9-21(27)22(28)11-18)14-20-12-19(8-10-23(20)33-26)25(32)29(16-24(30)31)15-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,30,31)/t26-/m0/s1
InChIKeyIKFBQVFCKPZSSK-SANMLTNESA-N
XLogP5.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 124966208) is 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccccc3)ccc2O1.
What is the InChIKey of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The InChIKey is IKFBQVFCKPZSSK-SANMLTNESA-N. The full InChI is InChI=1S/C26H23ClFNO4/c1-26(13-18-7-9-21(27)22(28)11-18)14-20-12-19(8-10-23(20)33-26)25(32)29(16-24(30)31)15-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,30,31)/t26-/m0/s1.
What are the key properties of 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 467.92 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 124966208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).