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

C25H27ClN2O4 — CID 56644856

IUPAC(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)N(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H27ClN2O4/c1-14-13-19-17(11-12-18(27-19)23(29)28(5)6)21(15-7-9-16(26)10-8-15)20(14)22(24(30)31)32-25(2,3)4/h7-13,22H,1-6H3,(H,30,31)/t22-/m0/s1
InChIKeyKFRFCFKOQQJYSG-QFIPXVFZSA-N
MW454.95 g/mol
LogP5.51
Rot. Bonds5

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

(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644856) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644856
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)N(C)C)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H27ClN2O4/c1-14-13-19-17(11-12-18(27-19)23(29)28(5)6)21(15-7-9-16(26)10-8-15)20(14)22(24(30)31)32-25(2,3)4/h7-13,22H,1-6H3,(H,30,31)/t22-/m0/s1
InChIKeyKFRFCFKOQQJYSG-QFIPXVFZSA-N
XLogP5.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644856) is (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(=O)N(C)C)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-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KFRFCFKOQQJYSG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-14-13-19-17(11-12-18(27-19)23(29)28(5)6)21(15-7-9-16(26)10-8-15)20(14)22(24(30)31)32-25(2,3)4/h7-13,22H,1-6H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 454.95 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-2-(dimethylcarbamoyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).