methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H24ClNO5 — CID 51552436

About methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51552436) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51552436
• Molecular Formula: C24H24ClNO5
• Molecular Weight: 441.91 g/mol
• Exact Mass: 441.13
• IUPAC Name: methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1
• InChI: InChI=1S/C24H24ClNO5/c1-13-11-15(7-9-17(13)25)30-12-16-8-10-20(31-16)23-21(24(28)29-3)14(2)26-18-5-4-6-19(27)22(18)23/h7-11,23,26H,4-6,12H2,1-3H3/t23-/m1/s1
• InChIKey: QDHBMDCBTJTFFS-HSZRJFAPSA-N
• XLogP: 4.96
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.91
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51552436) is methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1.

What is the InChIKey of methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is QDHBMDCBTJTFFS-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-13-11-15(7-9-17(13)25)30-12-16-8-10-20(31-16)23-21(24(28)29-3)14(2)26-18-5-4-6-19(27)22(18)23/h7-11,23,26H,4-6,12H2,1-3H3/t23-/m1/s1.

What are the key properties of methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 441.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).