5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid

C48H32ClN3O12 — CID 161488647

IUPAC5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(-c3ccc(Cl)cc3)ccc(O)c2[nH]1.O=C(O)c1cc(=O)c2c(-c3ccccc3)ccc(O)c2[nH]1.O=C(O)c1cc(=O)c2cc(-c3ccccc3)cc(O)c2[nH]1
InChIInChI=1S/C16H10ClNO4.2C16H11NO4/c17-9-3-1-8(2-4-9)10-5-6-12(19)15-14(10)13(20)7-11(18-15)16(21)22;18-13-8-12(16(20)21)17-15-11(13)6-10(7-14(15)19)9-4-2-1-3-5-9;18-12-7-6-10(9-4-2-1-3-5-9)14-13(19)8-11(16(20)21)17-15(12)14/h1-7,19H,(H,18,20)(H,21,22);1-8,19H,(H,17,18)(H,20,21);1-8,18H,(H,17,19)(H,20,21)
InChIKeyWFHSEYCCBRTSDR-UHFFFAOYSA-N
MW878.25 g/mol
LogP8.45
Rot. Bonds6

About 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid

5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid (PubChem CID 161488647) has the molecular formula C48H32ClN3O12 and a molecular weight of 878.25 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid
PubChem CID161488647
Molecular FormulaC48H32ClN3O12
Molecular Weight878.25 g/mol
Exact Mass877.17
IUPAC Name5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(-c3ccc(Cl)cc3)ccc(O)c2[nH]1.O=C(O)c1cc(=O)c2c(-c3ccccc3)ccc(O)c2[nH]1.O=C(O)c1cc(=O)c2cc(-c3ccccc3)cc(O)c2[nH]1
InChIInChI=1S/C16H10ClNO4.2C16H11NO4/c17-9-3-1-8(2-4-9)10-5-6-12(19)15-14(10)13(20)7-11(18-15)16(21)22;18-13-8-12(16(20)21)17-15-11(13)6-10(7-14(15)19)9-4-2-1-3-5-9;18-12-7-6-10(9-4-2-1-3-5-9)14-13(19)8-11(16(20)21)17-15(12)14/h1-7,19H,(H,18,20)(H,21,22);1-8,19H,(H,17,18)(H,20,21);1-8,18H,(H,17,19)(H,20,21)
InChIKeyWFHSEYCCBRTSDR-UHFFFAOYSA-N
XLogP8.45
TPSA271.17 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.25
LogP ≤ 58.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid (CID 161488647) is 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2c(-c3ccc(Cl)cc3)ccc(O)c2[nH]1.O=C(O)c1cc(=O)c2c(-c3ccccc3)ccc(O)c2[nH]1.O=C(O)c1cc(=O)c2cc(-c3ccccc3)cc(O)c2[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid?
The InChIKey is WFHSEYCCBRTSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4.2C16H11NO4/c17-9-3-1-8(2-4-9)10-5-6-12(19)15-14(10)13(20)7-11(18-15)16(21)22;18-13-8-12(16(20)21)17-15-11(13)6-10(7-14(15)19)9-4-2-1-3-5-9;18-12-7-6-10(9-4-2-1-3-5-9)14-13(19)8-11(16(20)21)17-15(12)14/h1-7,19H,(H,18,20)(H,21,22);1-8,19H,(H,17,18)(H,20,21);1-8,18H,(H,17,19)(H,20,21).
What are the key properties of 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid?
5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid has a molecular weight of 878.25 g/mol, XLogP of 8.45, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-5-phenyl-1H-quinoline-2-carboxylic acid;8-hydroxy-4-oxo-6-phenyl-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 161488647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).