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

C23H22ClF2NO3 — CID 66630518

IUPAC(2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(F)F)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H22ClF2NO3/c1-12-11-17-15(9-10-16(27-17)21(25)26)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4/h5-11,20-21H,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyINRMTHMDCZDGQK-FQEVSTJZSA-N
MW433.88 g/mol
LogP6.74
Rot. Bonds5

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

(2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66630518) has the molecular formula C23H22ClF2NO3 and a molecular weight of 433.88 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66630518
Molecular FormulaC23H22ClF2NO3
Molecular Weight433.88 g/mol
Exact Mass433.13
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(F)F)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H22ClF2NO3/c1-12-11-17-15(9-10-16(27-17)21(25)26)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4/h5-11,20-21H,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyINRMTHMDCZDGQK-FQEVSTJZSA-N
XLogP6.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66630518) is (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(F)F)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is INRMTHMDCZDGQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClF2NO3/c1-12-11-17-15(9-10-16(27-17)21(25)26)19(13-5-7-14(24)8-6-13)18(12)20(22(28)29)30-23(2,3)4/h5-11,20-21H,1-4H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 433.88 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66630518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).