ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H31ClN2O4 — CID 68595355

IUPACethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)N(C)C)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O4/c1-8-33-26(32)24(34-27(3,4)5)22-16(2)15-21-19(13-14-20(29-21)25(31)30(6)7)23(22)17-9-11-18(28)12-10-17/h9-15,24H,8H2,1-7H3/t24-/m0/s1
InChIKeyMLQWLLFPDLJYSG-DEOSSOPVSA-N
MW483.01 g/mol
LogP5.98
Rot. Bonds6

About ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 68595355) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID68595355
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Nameethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)N(C)C)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN2O4/c1-8-33-26(32)24(34-27(3,4)5)22-16(2)15-21-19(13-14-20(29-21)25(31)30(6)7)23(22)17-9-11-18(28)12-10-17/h9-15,24H,8H2,1-7H3/t24-/m0/s1
InChIKeyMLQWLLFPDLJYSG-DEOSSOPVSA-N
XLogP5.98
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

2-Oxo-2-phenylethyl 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
CID 1635339
2-(2,5-Dimethylphenyl)-2-oxoethyl 2-chloroquinoline-4-carboxylate
CID 1980705
(2S)-2-[4-(4-chlorophenyl)-2,6-dimethylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 44199043
(2S)-2-[4-(4-chlorophenyl)-2,7-dimethylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 44199044
Ethyl 1-chlorobenzo[f]quinoline-3-carboxylate
CID 307135
2-(3,4-Dimethylphenyl)-2-oxoethyl 2-chloro-4-quinolinecarboxylate
CID 1217068
2-(4-Chlorophenyl)-2-oxoethyl 2-(4-isopropylphenyl)-6-methyl-4-quinolinecarboxylate
CID 1739300
2-(4-Chlorophenyl)-2-oxoethyl 2-(4-heptylphenyl)-6-methyl-4-quinolinecarboxylate
CID 1925643
2-(4-Ethylphenyl)-2-oxoethyl 2-(4-chlorophenyl)-6-methyl-4-quinolinecarboxylate
CID 3568761
1-ME-2-(4-Methylphenyl)-2-oxoethyl 2-(4-chloro-PH)-6-ME-4-quinolinecarboxylate
CID 3676844
2-(4-Heptylphenyl)-2-oxoethyl 2-(4-chlorophenyl)-6-methyl-4-quinolinecarboxylate
CID 3768859
1-Methyl-2-oxo-2-phenylethyl 2-(4-chlorophenyl)-6-methyl-4-quinolinecarboxylate
CID 3819411

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 68595355) is ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)N(C)C)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MLQWLLFPDLJYSG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-8-33-26(32)24(34-27(3,4)5)22-16(2)15-21-19(13-14-20(29-21)25(31)30(6)7)23(22)17-9-11-18(28)12-10-17/h9-15,24H,8H2,1-7H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 483.01 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68595355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).