ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28ClNO5 — CID 1043052

About ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1043052) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1043052
• Molecular Formula: C27H28ClNO5
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.17
• IUPAC Name: ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1
• InChI: InChI=1S/C27H28ClNO5/c1-4-33-27(31)24-16(2)29-20-10-7-11-21(30)26(20)25(24)17-12-13-22(23(14-17)32-3)34-15-18-8-5-6-9-19(18)28/h5-6,8-9,12-14,25,29H,4,7,10-11,15H2,1-3H3/t25-/m1/s1
• InChIKey: GXXJYTADEFNASN-RUZDIDTESA-N
• XLogP: 5.46
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1043052) is ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1.

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

The InChIKey is GXXJYTADEFNASN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-4-33-27(31)24-16(2)29-20-10-7-11-21(30)26(20)25(24)17-12-13-22(23(14-17)32-3)34-15-18-8-5-6-9-19(18)28/h5-6,8-9,12-14,25,29H,4,7,10-11,15H2,1-3H3/t25-/m1/s1.

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

ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1043052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).