ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29ClN2O6 — CID 4748526

About ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4748526) has the molecular formula C28H29ClN2O6 and a molecular weight of 525.00 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4748526
• Molecular Formula: C28H29ClN2O6
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.17
• IUPAC Name: ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1C(=O)OCC
• InChI: InChI=1S/C28H29ClN2O6/c1-5-36-27(33)24-16(2)30-20-13-28(3,4)14-22(32)26(20)25(24)18-8-11-23(21(12-18)31(34)35)37-15-17-6-9-19(29)10-7-17/h6-12,24-25,30H,2,5,13-15H2,1,3-4H3
• InChIKey: AEJVIQQMGNSHKC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4748526) is ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1C(=O)OCC.

What is the InChIKey of ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is AEJVIQQMGNSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O6/c1-5-36-27(33)24-16(2)30-20-13-28(3,4)14-22(32)26(20)25(24)18-8-11-23(21(12-18)31(34)35)37-15-17-6-9-19(29)10-7-17/h6-12,24-25,30H,2,5,13-15H2,1,3-4H3.

What are the key properties of ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 525.00 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4748526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).