4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile

C25H22N2O3 — CID 156871187

IUPAC4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
SMILESCCCc1c(OC(c2ccncc2)c2ccc(C#N)cc2)ccc2c1OCCC2=O
InChIInChI=1S/C25H22N2O3/c1-2-3-21-23(9-8-20-22(28)12-15-29-25(20)21)30-24(19-10-13-27-14-11-19)18-6-4-17(16-26)5-7-18/h4-11,13-14,24H,2-3,12,15H2,1H3
InChIKeyHWABPDIENKSDPX-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.04
Rot. Bonds6

About 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile

4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile (PubChem CID 156871187) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
PubChem CID156871187
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
SMILESCCCc1c(OC(c2ccncc2)c2ccc(C#N)cc2)ccc2c1OCCC2=O
InChIInChI=1S/C25H22N2O3/c1-2-3-21-23(9-8-20-22(28)12-15-29-25(20)21)30-24(19-10-13-27-14-11-19)18-6-4-17(16-26)5-7-18/h4-11,13-14,24H,2-3,12,15H2,1H3
InChIKeyHWABPDIENKSDPX-UHFFFAOYSA-N
XLogP5.04
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The IUPAC name of 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile (CID 156871187) is 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile is CCCc1c(OC(c2ccncc2)c2ccc(C#N)cc2)ccc2c1OCCC2=O.
What is the InChIKey of 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The InChIKey is HWABPDIENKSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-3-21-23(9-8-20-22(28)12-15-29-25(20)21)30-24(19-10-13-27-14-11-19)18-6-4-17(16-26)5-7-18/h4-11,13-14,24H,2-3,12,15H2,1H3.
What are the key properties of 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile has a molecular weight of 398.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile is sourced from PubChem (CID 156871187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).