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

C25H26ClF2NO3 — CID 68586194

IUPACethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(F)F)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClF2NO3/c1-6-31-24(30)22(32-25(3,4)5)20-14(2)13-19-17(11-12-18(29-19)23(27)28)21(20)15-7-9-16(26)10-8-15/h7-13,22-23H,6H2,1-5H3/t22-/m0/s1
InChIKeyJQOYWXAWHFLQKX-QFIPXVFZSA-N
MW461.94 g/mol
LogP7.22
Rot. Bonds6

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

ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 68586194) has the molecular formula C25H26ClF2NO3 and a molecular weight of 461.94 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID68586194
Molecular FormulaC25H26ClF2NO3
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Nameethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(F)F)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClF2NO3/c1-6-31-24(30)22(32-25(3,4)5)20-14(2)13-19-17(11-12-18(29-19)23(27)28)21(20)15-7-9-16(26)10-8-15/h7-13,22-23H,6H2,1-5H3/t22-/m0/s1
InChIKeyJQOYWXAWHFLQKX-QFIPXVFZSA-N
XLogP7.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 68586194) is ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(F)F)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JQOYWXAWHFLQKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClF2NO3/c1-6-31-24(30)22(32-25(3,4)5)20-14(2)13-19-17(11-12-18(29-19)23(27)28)21(20)15-7-9-16(26)10-8-15/h7-13,22-23H,6H2,1-5H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 461.94 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68586194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).