(3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

C29H23ClN2O4 — CID 135697777

About (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

(3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135697777) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135697777
• Molecular Formula: C29H23ClN2O4
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.13
• IUPAC Name: (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccccc2)/[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N/1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H23ClN2O4/c30-19-10-12-20(13-11-19)32-21-7-4-8-22(33)26(21)25(18-9-14-23-24(15-18)36-16-35-23)27(29(32)31)28(34)17-5-2-1-3-6-17/h1-3,5-6,9-15,25,31,34H,4,7-8,16H2/b28-27+,31-29-/t25-/m1/s1
• InChIKey: KJTRUMITDSZOKM-LJGUOHOWSA-N
• XLogP: 6.63
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135697777) is (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N/1c1ccc(Cl)cc1.

What is the InChIKey of (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is KJTRUMITDSZOKM-LJGUOHOWSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c30-19-10-12-20(13-11-19)32-21-7-4-8-22(33)26(21)25(18-9-14-23-24(15-18)36-16-35-23)27(29(32)31)28(34)17-5-2-1-3-6-17/h1-3,5-6,9-15,25,31,34H,4,7-8,16H2/b28-27+,31-29-/t25-/m1/s1.

What are the key properties of (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

(3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 498.97 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135697777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).