5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C28H21F3N2O5 — CID 91103178

About 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 91103178) has the molecular formula C28H21F3N2O5 and a molecular weight of 522.48 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 91103178
• Molecular Formula: C28H21F3N2O5
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)Nc1cccc2c1CC(O)C(=O)N2
• InChI: InChI=1S/C28H21F3N2O5/c29-28(30,31)18-10-7-16(8-11-18)19(17-9-12-24-25(13-17)38-15-37-24)3-1-6-26(35)32-21-4-2-5-22-20(21)14-23(34)27(36)33-22/h1-13,23,34H,14-15H2,(H,32,35)(H,33,36)
• InChIKey: NDGMYMVSVHBQEU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 91103178) is 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)Nc1cccc2c1CC(O)C(=O)N2.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is NDGMYMVSVHBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O5/c29-28(30,31)18-10-7-16(8-11-18)19(17-9-12-24-25(13-17)38-15-37-24)3-1-6-26(35)32-21-4-2-5-22-20(21)14-23(34)27(36)33-22/h1-13,23,34H,14-15H2,(H,32,35)(H,33,36).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 522.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 91103178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).