4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile

C19H16N2O4 — CID 166439451

IUPAC4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile
SMILESCOc1cc(-c2[nH]c3ccccc3c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C19H16N2O4/c1-23-15-8-11(9-16(24-2)19(15)25-3)17-13(10-20)18(22)12-6-4-5-7-14(12)21-17/h4-9H,1-3H3,(H,21,22)
InChIKeyKHGLXTJGULCXAQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.09
Rot. Bonds4

About 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile

4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile (PubChem CID 166439451) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile
PubChem CID166439451
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile
SMILESCOc1cc(-c2[nH]c3ccccc3c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C19H16N2O4/c1-23-15-8-11(9-16(24-2)19(15)25-3)17-13(10-20)18(22)12-6-4-5-7-14(12)21-17/h4-9H,1-3H3,(H,21,22)
InChIKeyKHGLXTJGULCXAQ-UHFFFAOYSA-N
XLogP3.09
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile (CID 166439451) is 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile is COc1cc(-c2[nH]c3ccccc3c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile?
The InChIKey is KHGLXTJGULCXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-23-15-8-11(9-16(24-2)19(15)25-3)17-13(10-20)18(22)12-6-4-5-7-14(12)21-17/h4-9H,1-3H3,(H,21,22).
What are the key properties of 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile?
4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 166439451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).