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

C25H22N2O3 — CID 175856887

IUPAC4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
SMILESCC(C)c1c(O[C@@H](c2ccncc2)c2ccc(C#N)cc2)ccc2c1OCCC2=O
InChIInChI=1S/C25H22N2O3/c1-16(2)23-22(8-7-20-21(28)11-14-29-25(20)23)30-24(19-9-12-27-13-10-19)18-5-3-17(15-26)4-6-18/h3-10,12-13,16,24H,11,14H2,1-2H3/t24-/m1/s1
InChIKeyZFZXVYGXCRZDFA-XMMPIXPASA-N
MW398.46 g/mol
LogP5.21
Rot. Bonds5

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

4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile (PubChem CID 175856887) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
PubChem CID175856887
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
SMILESCC(C)c1c(O[C@@H](c2ccncc2)c2ccc(C#N)cc2)ccc2c1OCCC2=O
InChIInChI=1S/C25H22N2O3/c1-16(2)23-22(8-7-20-21(28)11-14-29-25(20)23)30-24(19-9-12-27-13-10-19)18-5-3-17(15-26)4-6-18/h3-10,12-13,16,24H,11,14H2,1-2H3/t24-/m1/s1
InChIKeyZFZXVYGXCRZDFA-XMMPIXPASA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The IUPAC name of 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile (CID 175856887) is 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The canonical SMILES for 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile is CC(C)c1c(O[C@@H](c2ccncc2)c2ccc(C#N)cc2)ccc2c1OCCC2=O.
What is the InChIKey of 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The InChIKey is ZFZXVYGXCRZDFA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16(2)23-22(8-7-20-21(28)11-14-29-25(20)23)30-24(19-9-12-27-13-10-19)18-5-3-17(15-26)4-6-18/h3-10,12-13,16,24H,11,14H2,1-2H3/t24-/m1/s1.
What are the key properties of 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile has a molecular weight of 398.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile is sourced from PubChem (CID 175856887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).