propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C28H30N2O7 — CID 4754764

About propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4754764) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
• PubChem CID: 4754764
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
• SMILES: C=C1NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC(C)C
• InChI: InChI=1S/C28H30N2O7/c1-15(2)37-28(32)25-16(3)29-21-12-19(18-8-11-23(35-4)24(14-18)36-5)13-22(31)27(21)26(25)17-6-9-20(10-7-17)30(33)34/h6-11,14-15,19,25-26,29H,3,12-13H2,1-2,4-5H3
• InChIKey: WRDUWMWWEACVLU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

The IUPAC name of propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4754764) is propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

What is the SMILES notation for propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

The canonical SMILES for propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

The InChIKey is WRDUWMWWEACVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-15(2)37-28(32)25-16(3)29-21-12-19(18-8-11-23(35-4)24(14-18)36-5)13-22(31)27(21)26(25)17-6-9-20(10-7-17)30(33)34/h6-11,14-15,19,25-26,29H,3,12-13H2,1-2,4-5H3.

What are the key properties of propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?

propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4754764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).