2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

C30H32ClNO4 — CID 132768722

IUPAC2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCC1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C30H32ClNO4/c1-29(2,3)24-11-8-20(9-12-24)18-32(19-27(33)34)28(35)22-10-13-26-23(15-22)17-30(4,36-26)16-21-6-5-7-25(31)14-21/h5-15H,16-19H2,1-4H3,(H,33,34)
InChIKeyOXNUTSQLTQGLDC-UHFFFAOYSA-N
MW506.04 g/mol
LogP6.30
Rot. Bonds7

About 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 132768722) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
PubChem CID132768722
Molecular FormulaC30H32ClNO4
Molecular Weight506.04 g/mol
Exact Mass505.20
IUPAC Name2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCC1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C30H32ClNO4/c1-29(2,3)24-11-8-20(9-12-24)18-32(19-27(33)34)28(35)22-10-13-26-23(15-22)17-30(4,36-26)16-21-6-5-7-25(31)14-21/h5-15H,16-19H2,1-4H3,(H,33,34)
InChIKeyOXNUTSQLTQGLDC-UHFFFAOYSA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 132768722) is 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is CC1(Cc2cccc(Cl)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(C(C)(C)C)cc3)ccc2O1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The InChIKey is OXNUTSQLTQGLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO4/c1-29(2,3)24-11-8-20(9-12-24)18-32(19-27(33)34)28(35)22-10-13-26-23(15-22)17-30(4,36-26)16-21-6-5-7-25(31)14-21/h5-15H,16-19H2,1-4H3,(H,33,34).
What are the key properties of 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 506.04 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).