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

C30H27F3N2O4 — CID 87599239

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87599239) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87599239
• Molecular Formula: C30H27F3N2O4
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CC(C)Oc1cccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C30H27F3N2O4/c1-18(2)39-22-7-3-6-20(16-22)23(19-12-14-21(15-13-19)30(31,32)33)8-4-11-28(37)34-25-9-5-10-26-24(25)17-27(36)29(38)35-26/h3-16,18,27,36H,17H2,1-2H3,(H,34,37)(H,35,38)/b11-4+,23-8+
• InChIKey: ITWJLVNFSKEGDT-QVCIPJDBSA-N
• XLogP: 5.97
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87599239) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

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

The canonical SMILES for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CC(C)Oc1cccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is ITWJLVNFSKEGDT-QVCIPJDBSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-18(2)39-22-7-3-6-20(16-22)23(19-12-14-21(15-13-19)30(31,32)33)8-4-11-28(37)34-25-9-5-10-26-24(25)17-27(36)29(38)35-26/h3-16,18,27,36H,17H2,1-2H3,(H,34,37)(H,35,38)/b11-4+,23-8+.

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 536.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(3-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87599239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).