3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile

C23H15BrN2O2 — CID 50916854

IUPAC3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile
SMILESCOc1cc2[nH]c(=O)c(-c3ccccc3)c(-c3cccc(C#N)c3)c2cc1Br
InChIInChI=1S/C23H15BrN2O2/c1-28-20-12-19-17(11-18(20)24)21(16-9-5-6-14(10-16)13-25)22(23(27)26-19)15-7-3-2-4-8-15/h2-12H,1H3,(H,26,27)
InChIKeyNMGWGSVHQPOYIV-UHFFFAOYSA-N
MW431.29 g/mol
LogP5.50
Rot. Bonds3

About 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile

3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile (PubChem CID 50916854) has the molecular formula C23H15BrN2O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile
PubChem CID50916854
Molecular FormulaC23H15BrN2O2
Molecular Weight431.29 g/mol
Exact Mass430.03
IUPAC Name3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile
SMILESCOc1cc2[nH]c(=O)c(-c3ccccc3)c(-c3cccc(C#N)c3)c2cc1Br
InChIInChI=1S/C23H15BrN2O2/c1-28-20-12-19-17(11-18(20)24)21(16-9-5-6-14(10-16)13-25)22(23(27)26-19)15-7-3-2-4-8-15/h2-12H,1H3,(H,26,27)
InChIKeyNMGWGSVHQPOYIV-UHFFFAOYSA-N
XLogP5.50
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile?
The IUPAC name of 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile (CID 50916854) is 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile.
What is the SMILES notation for 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile?
The canonical SMILES for 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile is COc1cc2[nH]c(=O)c(-c3ccccc3)c(-c3cccc(C#N)c3)c2cc1Br.
What is the InChIKey of 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile?
The InChIKey is NMGWGSVHQPOYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O2/c1-28-20-12-19-17(11-18(20)24)21(16-9-5-6-14(10-16)13-25)22(23(27)26-19)15-7-3-2-4-8-15/h2-12H,1H3,(H,26,27).
What are the key properties of 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile?
3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile has a molecular weight of 431.29 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-7-methoxy-2-oxo-3-phenyl-1H-quinolin-4-yl)benzonitrile is sourced from PubChem (CID 50916854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).