4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile

C21H20N2O2 — CID 163286864

IUPAC4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(C#N)cc3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O2/c1-4-23(5-2)17-10-11-18-14(3)20(21(24)25-19(18)12-17)16-8-6-15(13-22)7-9-16/h6-12H,4-5H2,1-3H3
InChIKeyRBHCWRGGKSFJSN-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.49
Rot. Bonds4

About 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile

4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile (PubChem CID 163286864) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
PubChem CID163286864
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(C#N)cc3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O2/c1-4-23(5-2)17-10-11-18-14(3)20(21(24)25-19(18)12-17)16-8-6-15(13-22)7-9-16/h6-12H,4-5H2,1-3H3
InChIKeyRBHCWRGGKSFJSN-UHFFFAOYSA-N
XLogP4.49
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile?
The IUPAC name of 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile (CID 163286864) is 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile is CCN(CC)c1ccc2c(C)c(-c3ccc(C#N)cc3)c(=O)oc2c1.
What is the InChIKey of 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile?
The InChIKey is RBHCWRGGKSFJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-4-23(5-2)17-10-11-18-14(3)20(21(24)25-19(18)12-17)16-8-6-15(13-22)7-9-16/h6-12H,4-5H2,1-3H3.
What are the key properties of 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile?
4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile has a molecular weight of 332.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 163286864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).