3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one

C32H29F3N2O5 — CID 135407559

About 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one

3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135407559) has the molecular formula C32H29F3N2O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135407559
• Molecular Formula: C32H29F3N2O5
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.20
• IUPAC Name: 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)C(c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H29F3N2O5/c1-40-24-16-19(17-25(41-2)30(24)42-3)26-27-22(14-9-15-23(27)38)37(21-13-8-7-12-20(21)32(33,34)35)31(36)28(26)29(39)18-10-5-4-6-11-18/h4-8,10-13,16-17,26,36,39H,9,14-15H2,1-3H3/b29-28?,36-31-
• InChIKey: JVIAMIMLCSIIHO-ZJDHHNAUSA-N
• XLogP: 7.29
• TPSA: 92.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 135407559) is 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)C(c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N1c1ccccc1C(F)(F)F.

What is the InChIKey of 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is JVIAMIMLCSIIHO-ZJDHHNAUSA-N. The full InChI is InChI=1S/C32H29F3N2O5/c1-40-24-16-19(17-25(41-2)30(24)42-3)26-27-22(14-9-15-23(27)38)37(21-13-8-7-12-20(21)32(33,34)35)31(36)28(26)29(39)18-10-5-4-6-11-18/h4-8,10-13,16-17,26,36,39H,9,14-15H2,1-3H3/b29-28?,36-31-.

What are the key properties of 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 578.59 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy(phenyl)methylidene]-2-imino-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135407559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).