2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile

C19H15NO2 — CID 9028175

IUPAC2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO2/c20-11-12-22-17-9-5-14(6-10-17)13-16-8-7-15-3-1-2-4-18(15)19(16)21/h1-6,9-10,13H,7-8,12H2/b16-13+
InChIKeyLVYCCLQTNQOWQD-DTQAZKPQSA-N
MW289.33 g/mol
LogP3.80
Rot. Bonds3

About 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile

2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 9028175) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
PubChem CID9028175
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO2/c20-11-12-22-17-9-5-14(6-10-17)13-16-8-7-15-3-1-2-4-18(15)19(16)21/h1-6,9-10,13H,7-8,12H2/b16-13+
InChIKeyLVYCCLQTNQOWQD-DTQAZKPQSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile (CID 9028175) is 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is LVYCCLQTNQOWQD-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H15NO2/c20-11-12-22-17-9-5-14(6-10-17)13-16-8-7-15-3-1-2-4-18(15)19(16)21/h1-6,9-10,13H,7-8,12H2/b16-13+.
What are the key properties of 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile?
2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9028175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).