2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile

C18H13NO3 — CID 9030486

IUPAC2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO3/c19-9-10-21-15-7-5-13(6-8-15)11-14-12-22-17-4-2-1-3-16(17)18(14)20/h1-8,11H,10,12H2/b14-11+
InChIKeyODKJXYVUYCSEIB-SDNWHVSQSA-N
MW291.31 g/mol
LogP3.25
Rot. Bonds3

About 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile

2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 9030486) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile
PubChem CID9030486
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO3/c19-9-10-21-15-7-5-13(6-8-15)11-14-12-22-17-4-2-1-3-16(17)18(14)20/h1-8,11H,10,12H2/b14-11+
InChIKeyODKJXYVUYCSEIB-SDNWHVSQSA-N
XLogP3.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile (CID 9030486) is 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is ODKJXYVUYCSEIB-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H13NO3/c19-9-10-21-15-7-5-13(6-8-15)11-14-12-22-17-4-2-1-3-16(17)18(14)20/h1-8,11H,10,12H2/b14-11+.
What are the key properties of 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile?
2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9030486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).