1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C23H20ClNO4 — CID 46886377

IUPAC1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2c(c1=O)C(O)CCC2
InChIInChI=1S/C23H20ClNO4/c24-17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-25-13-18(23(28)29)22(27)21-19(25)2-1-3-20(21)26/h4-11,13,20,26H,1-3,12H2,(H,28,29)
InChIKeyOTVPDXFBIBWKAI-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.28
Rot. Bonds4

About 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 46886377) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID46886377
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2c(c1=O)C(O)CCC2
InChIInChI=1S/C23H20ClNO4/c24-17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-25-13-18(23(28)29)22(27)21-19(25)2-1-3-20(21)26/h4-11,13,20,26H,1-3,12H2,(H,28,29)
InChIKeyOTVPDXFBIBWKAI-UHFFFAOYSA-N
XLogP4.28
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 46886377) is 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2c(c1=O)C(O)CCC2.
What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is OTVPDXFBIBWKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c24-17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-25-13-18(23(28)29)22(27)21-19(25)2-1-3-20(21)26/h4-11,13,20,26H,1-3,12H2,(H,28,29).
What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 409.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)phenyl]methyl]-5-hydroxy-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 46886377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).