3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile

C19H17NO2 — CID 23465620

IUPAC3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
SMILESCC(CC#N)C1C(=O)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C19H17NO2/c1-13(11-12-20)17-18(21)15-9-5-6-10-16(15)22-19(17)14-7-3-2-4-8-14/h2-10,13,17,19H,11H2,1H3
InChIKeyQJSSWJKKVXNFFN-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.17
Rot. Bonds3

About 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile

3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile (PubChem CID 23465620) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile.

Molecular Properties

Compound Name3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
PubChem CID23465620
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
SMILESCC(CC#N)C1C(=O)c2ccccc2OC1c1ccccc1
InChIInChI=1S/C19H17NO2/c1-13(11-12-20)17-18(21)15-9-5-6-10-16(15)22-19(17)14-7-3-2-4-8-14/h2-10,13,17,19H,11H2,1H3
InChIKeyQJSSWJKKVXNFFN-UHFFFAOYSA-N
XLogP4.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile?
The IUPAC name of 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile (CID 23465620) is 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile.
What is the SMILES notation for 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile?
The canonical SMILES for 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile is CC(CC#N)C1C(=O)c2ccccc2OC1c1ccccc1.
What is the InChIKey of 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile?
The InChIKey is QJSSWJKKVXNFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13(11-12-20)17-18(21)15-9-5-6-10-16(15)22-19(17)14-7-3-2-4-8-14/h2-10,13,17,19H,11H2,1H3.
What are the key properties of 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile?
3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile has a molecular weight of 291.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile is sourced from PubChem (CID 23465620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).