2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid

C31H34ClNO4 — CID 132780739

About 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid

2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid (PubChem CID 132780739) has the molecular formula C31H34ClNO4 and a molecular weight of 520.07 g/mol. Its IUPAC name is 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
• PubChem CID: 132780739
• Molecular Formula: C31H34ClNO4
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
• SMILES: CCCCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CCC(C)(Cc2cccc(Cl)c2)O3)cc1
• InChI: InChI=1S/C31H34ClNO4/c1-3-4-6-22-9-11-23(12-10-22)20-33(21-29(34)35)30(36)26-13-14-28-25(18-26)15-16-31(2,37-28)19-24-7-5-8-27(32)17-24/h5,7-14,17-18H,3-4,6,15-16,19-21H2,1-2H3,(H,34,35)
• InChIKey: HBEMWPROICRGGN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid (CID 132780739) is 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid is CCCCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CCC(C)(Cc2cccc(Cl)c2)O3)cc1.

What is the InChIKey of 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

The InChIKey is HBEMWPROICRGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO4/c1-3-4-6-22-9-11-23(12-10-22)20-33(21-29(34)35)30(36)26-13-14-28-25(18-26)15-16-31(2,37-28)19-24-7-5-8-27(32)17-24/h5,7-14,17-18H,3-4,6,15-16,19-21H2,1-2H3,(H,34,35).

What are the key properties of 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid has a molecular weight of 520.07 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 132780739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).