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

C23H24ClNO4 — CID 66631533

IUPAC2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CO)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H24ClNO4/c1-13-11-18-17(10-9-16(12-26)25-18)20(14-5-7-15(24)8-6-14)19(13)21(22(27)28)29-23(2,3)4/h5-11,21,26H,12H2,1-4H3,(H,27,28)
InChIKeyLCVIYFYUMUTCQT-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.30
Rot. Bonds5

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

2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66631533) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66631533
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CO)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H24ClNO4/c1-13-11-18-17(10-9-16(12-26)25-18)20(14-5-7-15(24)8-6-14)19(13)21(22(27)28)29-23(2,3)4/h5-11,21,26H,12H2,1-4H3,(H,27,28)
InChIKeyLCVIYFYUMUTCQT-UHFFFAOYSA-N
XLogP5.30
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66631533) is 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CO)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LCVIYFYUMUTCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-13-11-18-17(10-9-16(12-26)25-18)20(14-5-7-15(24)8-6-14)19(13)21(22(27)28)29-23(2,3)4/h5-11,21,26H,12H2,1-4H3,(H,27,28).
What are the key properties of 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 413.90 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66631533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).