4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile

C28H20N2O3 — CID 175856879

IUPAC4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](Oc2cc3c(cc2-c2ccccc2)C(=O)CCO3)c2ccncc2)cc1
InChIInChI=1S/C28H20N2O3/c29-18-19-6-8-21(9-7-19)28(22-10-13-30-14-11-22)33-27-17-26-24(25(31)12-15-32-26)16-23(27)20-4-2-1-3-5-20/h1-11,13-14,16-17,28H,12,15H2/t28-/m1/s1
InChIKeyIJMIDYXINRDHHI-MUUNZHRXSA-N
MW432.48 g/mol
LogP5.75
Rot. Bonds5

About 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile

4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile (PubChem CID 175856879) has the molecular formula C28H20N2O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
PubChem CID175856879
Molecular FormulaC28H20N2O3
Molecular Weight432.48 g/mol
Exact Mass432.15
IUPAC Name4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](Oc2cc3c(cc2-c2ccccc2)C(=O)CCO3)c2ccncc2)cc1
InChIInChI=1S/C28H20N2O3/c29-18-19-6-8-21(9-7-19)28(22-10-13-30-14-11-22)33-27-17-26-24(25(31)12-15-32-26)16-23(27)20-4-2-1-3-5-20/h1-11,13-14,16-17,28H,12,15H2/t28-/m1/s1
InChIKeyIJMIDYXINRDHHI-MUUNZHRXSA-N
XLogP5.75
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.75
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-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The IUPAC name of 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile (CID 175856879) is 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The canonical SMILES for 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile is N#Cc1ccc([C@@H](Oc2cc3c(cc2-c2ccccc2)C(=O)CCO3)c2ccncc2)cc1.
What is the InChIKey of 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
The InChIKey is IJMIDYXINRDHHI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H20N2O3/c29-18-19-6-8-21(9-7-19)28(22-10-13-30-14-11-22)33-27-17-26-24(25(31)12-15-32-26)16-23(27)20-4-2-1-3-5-20/h1-11,13-14,16-17,28H,12,15H2/t28-/m1/s1.
What are the key properties of 4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile?
4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile has a molecular weight of 432.48 g/mol, XLogP of 5.75, 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-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile is sourced from PubChem (CID 175856879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).