7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile

C23H15ClN2O3 — CID 54706679

IUPAC7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile
SMILESCOc1ccccc1-c1cccc(-c2c(O)c3cc(C#N)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C23H15ClN2O3/c1-29-20-8-3-2-7-16(20)13-5-4-6-14(9-13)21-22(27)17-10-15(12-25)18(24)11-19(17)26-23(21)28/h2-11H,1H3,(H2,26,27,28)
InChIKeyPSQCGDAJJBYDRJ-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.10
Rot. Bonds3

About 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile

7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile (PubChem CID 54706679) has the molecular formula C23H15ClN2O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile
PubChem CID54706679
Molecular FormulaC23H15ClN2O3
Molecular Weight402.84 g/mol
Exact Mass402.08
IUPAC Name7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile
SMILESCOc1ccccc1-c1cccc(-c2c(O)c3cc(C#N)c(Cl)cc3[nH]c2=O)c1
InChIInChI=1S/C23H15ClN2O3/c1-29-20-8-3-2-7-16(20)13-5-4-6-14(9-13)21-22(27)17-10-15(12-25)18(24)11-19(17)26-23(21)28/h2-11H,1H3,(H2,26,27,28)
InChIKeyPSQCGDAJJBYDRJ-UHFFFAOYSA-N
XLogP5.10
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile?
The IUPAC name of 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile (CID 54706679) is 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile.
What is the SMILES notation for 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile?
The canonical SMILES for 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile is COc1ccccc1-c1cccc(-c2c(O)c3cc(C#N)c(Cl)cc3[nH]c2=O)c1.
What is the InChIKey of 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile?
The InChIKey is PSQCGDAJJBYDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3/c1-29-20-8-3-2-7-16(20)13-5-4-6-14(9-13)21-22(27)17-10-15(12-25)18(24)11-19(17)26-23(21)28/h2-11H,1H3,(H2,26,27,28).
What are the key properties of 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile?
7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile has a molecular weight of 402.84 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-3-[3-(2-methoxyphenyl)phenyl]-2-oxo-1H-quinoline-6-carbonitrile is sourced from PubChem (CID 54706679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).