4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile

C25H22N2O3 — CID 156871188

IUPAC4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile
SMILESCC(C)c1cc2c(cc1Oc1cc(Cc3ccc(C#N)cc3)ccn1)OCCC2=O
InChIInChI=1S/C25H22N2O3/c1-16(2)20-13-21-22(28)8-10-29-23(21)14-24(20)30-25-12-19(7-9-27-25)11-17-3-5-18(15-26)6-4-17/h3-7,9,12-14,16H,8,10-11H2,1-2H3
InChIKeyWCTOWNNODHCYOZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.42
Rot. Bonds5

About 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile

4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile (PubChem CID 156871188) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile
PubChem CID156871188
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile
SMILESCC(C)c1cc2c(cc1Oc1cc(Cc3ccc(C#N)cc3)ccn1)OCCC2=O
InChIInChI=1S/C25H22N2O3/c1-16(2)20-13-21-22(28)8-10-29-23(21)14-24(20)30-25-12-19(7-9-27-25)11-17-3-5-18(15-26)6-4-17/h3-7,9,12-14,16H,8,10-11H2,1-2H3
InChIKeyWCTOWNNODHCYOZ-UHFFFAOYSA-N
XLogP5.42
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile (CID 156871188) is 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile is CC(C)c1cc2c(cc1Oc1cc(Cc3ccc(C#N)cc3)ccn1)OCCC2=O.
What is the InChIKey of 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile?
The InChIKey is WCTOWNNODHCYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16(2)20-13-21-22(28)8-10-29-23(21)14-24(20)30-25-12-19(7-9-27-25)11-17-3-5-18(15-26)6-4-17/h3-7,9,12-14,16H,8,10-11H2,1-2H3.
What are the key properties of 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile?
4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile has a molecular weight of 398.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 156871188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).