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

C30H35NO5 — CID 4749106

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

ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4749106) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4749106
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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(C)cc3)c(OC)c2)C1C(=O)OCC
• InChI: InChI=1S/C30H35NO5/c1-7-35-29(33)26-19(3)31-22-15-30(4,5)16-23(32)28(22)27(26)21-12-13-24(25(14-21)34-6)36-17-20-10-8-18(2)9-11-20/h8-14,26-27,31H,3,7,15-17H2,1-2,4-6H3
• InChIKey: FATAWCRTZVLQAS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4749106) is ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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(C)cc3)c(OC)c2)C1C(=O)OCC.

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

The InChIKey is FATAWCRTZVLQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-7-35-29(33)26-19(3)31-22-15-30(4,5)16-23(32)28(22)27(26)21-12-13-24(25(14-21)34-6)36-17-20-10-8-18(2)9-11-20/h8-14,26-27,31H,3,7,15-17H2,1-2,4-6H3.

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

ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 489.61 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4749106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).