benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H25NO4 — CID 3105921

About benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3105921) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3105921
• Molecular Formula: C25H25NO4
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.18
• IUPAC Name: benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cccc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C25H25NO4/c1-16-22(25(28)30-15-17-8-4-3-5-9-17)23(18-10-6-11-19(14-18)29-2)24-20(26-16)12-7-13-21(24)27/h3-6,8-11,14,23,26H,7,12-13,15H2,1-2H3
• InChIKey: VZYFCBBWEMSOEI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3105921) is benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cccc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1.

What is the InChIKey of benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is VZYFCBBWEMSOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-22(25(28)30-15-17-8-4-3-5-9-17)23(18-10-6-11-19(14-18)29-2)24-20(26-16)12-7-13-21(24)27/h3-6,8-11,14,23,26H,7,12-13,15H2,1-2H3.

What are the key properties of benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3105921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).