2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid

C26H22Cl3NO4 — CID 125021337

IUPAC2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)ccc2O1
InChIInChI=1S/C26H22Cl3NO4/c1-26(12-16-2-6-20(27)7-3-16)13-19-11-18(5-9-23(19)34-26)25(33)30(15-24(31)32)14-17-4-8-21(28)22(29)10-17/h2-11H,12-15H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyYIYGXDOHLJLAKL-SANMLTNESA-N
MW518.82 g/mol
LogP6.31
Rot. Bonds7

About 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid

2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid (PubChem CID 125021337) has the molecular formula C26H22Cl3NO4 and a molecular weight of 518.82 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
PubChem CID125021337
Molecular FormulaC26H22Cl3NO4
Molecular Weight518.82 g/mol
Exact Mass517.06
IUPAC Name2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
SMILESC[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)ccc2O1
InChIInChI=1S/C26H22Cl3NO4/c1-26(12-16-2-6-20(27)7-3-16)13-19-11-18(5-9-23(19)34-26)25(33)30(15-24(31)32)14-17-4-8-21(28)22(29)10-17/h2-11H,12-15H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyYIYGXDOHLJLAKL-SANMLTNESA-N
XLogP6.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid (CID 125021337) is 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)ccc2O1.
What is the InChIKey of 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
The InChIKey is YIYGXDOHLJLAKL-SANMLTNESA-N. The full InChI is InChI=1S/C26H22Cl3NO4/c1-26(12-16-2-6-20(27)7-3-16)13-19-11-18(5-9-23(19)34-26)25(33)30(15-24(31)32)14-17-4-8-21(28)22(29)10-17/h2-11H,12-15H2,1H3,(H,31,32)/t26-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid has a molecular weight of 518.82 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 125021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).