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

C25H23F2NO4 — CID 1123230

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

(4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1123230) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1123230
• Molecular Formula: C25H23F2NO4
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.16
• IUPAC Name: (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C25H23F2NO4/c1-14-22(25(30)32-13-15-6-9-17(31-2)10-7-15)23(16-8-11-18(26)19(27)12-16)24-20(28-14)4-3-5-21(24)29/h6-12,23,28H,3-5,13H2,1-2H3/t23-/m0/s1
• InChIKey: JBLPVAFYIZBOTK-QHCPKHFHSA-N
• XLogP: 4.68
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1123230) is (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(F)c(F)c2)cc1.

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

The InChIKey is JBLPVAFYIZBOTK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-14-22(25(30)32-13-15-6-9-17(31-2)10-7-15)23(16-8-11-18(26)19(27)12-16)24-20(28-14)4-3-5-21(24)29/h6-12,23,28H,3-5,13H2,1-2H3/t23-/m0/s1.

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

(4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1123230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).