ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H35ClN2O3 — CID 123828277

About ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123828277) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123828277
• Molecular Formula: C32H35ClN2O3
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.23
• IUPAC Name: ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CNc3ccccc3C)ccc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C32H35ClN2O3/c1-7-37-31(36)30(38-32(4,5)6)28-21(3)18-27-25(29(28)22-12-14-23(33)15-13-22)17-16-24(35-27)19-34-26-11-9-8-10-20(26)2/h8-18,30,34H,7,19H2,1-6H3/t30-/m0/s1
• InChIKey: XQKHNUCRSPOKQN-PMERELPUSA-N
• XLogP: 8.20
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123828277) is ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CNc3ccccc3C)ccc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is XQKHNUCRSPOKQN-PMERELPUSA-N. The full InChI is InChI=1S/C32H35ClN2O3/c1-7-37-31(36)30(38-32(4,5)6)28-21(3)18-27-25(29(28)22-12-14-23(33)15-13-22)17-16-24(35-27)19-34-26-11-9-8-10-20(26)2/h8-18,30,34H,7,19H2,1-6H3/t30-/m0/s1.

What are the key properties of ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 531.10 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123828277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).