2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C34H34F3NO4 — CID 77490735

About 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 77490735) has the molecular formula C34H34F3NO4 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
• PubChem CID: 77490735
• Molecular Formula: C34H34F3NO4
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
• SMILES: CCCCCC#CCCCC(c1ccccc1)N(C(=O)C=Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C34H34F3NO4/c1-2-3-4-5-6-7-8-12-18-30(26-15-10-9-11-16-26)38(28-20-21-31(39)29(24-28)33(41)42)32(40)22-19-25-14-13-17-27(23-25)34(35,36)37/h9-11,13-17,19-24,30,39H,2-5,8,12,18H2,1H3,(H,41,42)
• InChIKey: OYTGKCWHXGZCDP-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 77490735) is 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is CCCCCC#CCCCC(c1ccccc1)N(C(=O)C=Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?

The InChIKey is OYTGKCWHXGZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3NO4/c1-2-3-4-5-6-7-8-12-18-30(26-15-10-9-11-16-26)38(28-20-21-31(39)29(24-28)33(41)42)32(40)22-19-25-14-13-17-27(23-25)34(35,36)37/h9-11,13-17,19-24,30,39H,2-5,8,12,18H2,1H3,(H,41,42).

What are the key properties of 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?

2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 577.64 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[1-phenylundec-5-ynyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 77490735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).