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

C32H31ClN2O6 — CID 135570165

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

(3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135570165) has the molecular formula C32H31ClN2O6 and a molecular weight of 575.06 g/mol. Its IUPAC name is (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135570165
• Molecular Formula: C32H31ClN2O6
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.19
• IUPAC Name: (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/[C@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N/1c1ccccc1Cl
• InChI: InChI=1S/C32H31ClN2O6/c1-38-20-14-12-18(13-15-20)30(37)29-27(19-16-25(39-2)31(41-4)26(17-19)40-3)28-23(10-7-11-24(28)36)35(32(29)34)22-9-6-5-8-21(22)33/h5-6,8-9,12-17,27,34,37H,7,10-11H2,1-4H3/b30-29+,34-32-/t27-/m1/s1
• InChIKey: NVPCOHOWMCWKOB-QNTZSIEMSA-N
• XLogP: 6.93
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 135570165) is (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/[C@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N/1c1ccccc1Cl.

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

The InChIKey is NVPCOHOWMCWKOB-QNTZSIEMSA-N. The full InChI is InChI=1S/C32H31ClN2O6/c1-38-20-14-12-18(13-15-20)30(37)29-27(19-16-25(39-2)31(41-4)26(17-19)40-3)28-23(10-7-11-24(28)36)35(32(29)34)22-9-6-5-8-21(22)33/h5-6,8-9,12-17,27,34,37H,7,10-11H2,1-4H3/b30-29+,34-32-/t27-/m1/s1.

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

(3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 575.06 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4S)-1-(2-chlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135570165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).