4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid

C35H35NO3 — CID 67020673

About 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid

4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 67020673) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
• PubChem CID: 67020673
• Molecular Formula: C35H35NO3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
• SMILES: Cc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc(C(C)(C)C)c2N(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C35H35NO3/c1-24-11-16-27(17-12-24)30-21-29(32(37)20-15-25-13-18-28(19-14-25)34(38)39)22-31(35(2,3)4)33(30)36(5)23-26-9-7-6-8-10-26/h6-14,16-19,21-22,32,37H,23H2,1-5H3,(H,38,39)
• InChIKey: RFFKWTNQQWLXEK-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?

The IUPAC name of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 67020673) is 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?

The canonical SMILES for 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid is Cc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc(C(C)(C)C)c2N(C)Cc2ccccc2)cc1.

What is the InChIKey of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?

The InChIKey is RFFKWTNQQWLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO3/c1-24-11-16-27(17-12-24)30-21-29(32(37)20-15-25-13-18-28(19-14-25)34(38)39)22-31(35(2,3)4)33(30)36(5)23-26-9-7-6-8-10-26/h6-14,16-19,21-22,32,37H,23H2,1-5H3,(H,38,39).

What are the key properties of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?

4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 517.67 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 67020673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).