4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile

C18H15NO2 — CID 170482858

IUPAC4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C=CCC=O)cc1OCc1ccccc1
InChIInChI=1S/C18H15NO2/c19-13-17-10-9-15(6-4-5-11-20)12-18(17)21-14-16-7-2-1-3-8-16/h1-4,6-12H,5,14H2
InChIKeyDQPJQRZEWLMLBM-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.74
Rot. Bonds6

About 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile

4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile (PubChem CID 170482858) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
PubChem CID170482858
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C=CCC=O)cc1OCc1ccccc1
InChIInChI=1S/C18H15NO2/c19-13-17-10-9-15(6-4-5-11-20)12-18(17)21-14-16-7-2-1-3-8-16/h1-4,6-12H,5,14H2
InChIKeyDQPJQRZEWLMLBM-UHFFFAOYSA-N
XLogP3.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
CID 169478283
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170487913
S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458225
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2-phenylmethoxybenzonitrile;propane
CID 142369146
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile (CID 170482858) is 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C=CCC=O)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile?
The InChIKey is DQPJQRZEWLMLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c19-13-17-10-9-15(6-4-5-11-20)12-18(17)21-14-16-7-2-1-3-8-16/h1-4,6-12H,5,14H2.
What are the key properties of 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile?
4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 170482858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).