(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid

C30H20ClF4NO5 — CID 23031782

About (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid

(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid (PubChem CID 23031782) has the molecular formula C30H20ClF4NO5 and a molecular weight of 585.94 g/mol. Its IUPAC name is (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid
• PubChem CID: 23031782
• Molecular Formula: C30H20ClF4NO5
• Molecular Weight: 585.94 g/mol
• Exact Mass: 585.10
• IUPAC Name: (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid
• SMILES: Cc1cc2c(-c3cccc(/C=C/C=C/C(=O)O)c3)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl
• InChI: InChI=1S/C30H20ClF4NO5/c1-16-11-20-25(15-23(16)31)41-29(40)21(14-26(37)36-24-10-9-19(32)13-22(24)30(33,34)35)28(20)18-7-4-6-17(12-18)5-2-3-8-27(38)39/h2-13,15H,14H2,1H3,(H,36,37)(H,38,39)/b5-2+,8-3+
• InChIKey: UHJSBGCHCOCJPX-QKVOYMTASA-N
• XLogP: 7.41
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.94
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid (CID 23031782) is (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid is Cc1cc2c(-c3cccc(/C=C/C=C/C(=O)O)c3)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl.

What is the InChIKey of (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid?

The InChIKey is UHJSBGCHCOCJPX-QKVOYMTASA-N. The full InChI is InChI=1S/C30H20ClF4NO5/c1-16-11-20-25(15-23(16)31)41-29(40)21(14-26(37)36-24-10-9-19(32)13-22(24)30(33,34)35)28(20)18-7-4-6-17(12-18)5-2-3-8-27(38)39/h2-13,15H,14H2,1H3,(H,36,37)(H,38,39)/b5-2+,8-3+.

What are the key properties of (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid?

(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid has a molecular weight of 585.94 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 23031782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).