4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile

C17H14ClNO — CID 169478283

IUPAC4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C=CCCl)cc1OCc1ccccc1
InChIInChI=1S/C17H14ClNO/c18-10-4-7-14-8-9-16(12-19)17(11-14)20-13-15-5-2-1-3-6-15/h1-9,11H,10,13H2
InChIKeyIBZZPRMLYZRQEA-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.39
Rot. Bonds5

About 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile

4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile (PubChem CID 169478283) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
PubChem CID169478283
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C=CCCl)cc1OCc1ccccc1
InChIInChI=1S/C17H14ClNO/c18-10-4-7-14-8-9-16(12-19)17(11-14)20-13-15-5-2-1-3-6-15/h1-9,11H,10,13H2
InChIKeyIBZZPRMLYZRQEA-UHFFFAOYSA-N
XLogP4.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-oxobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170482858
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-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104
4-(4-chloro-2-fluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686449
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2-phenylmethoxybenzonitrile;propane
CID 142369146
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile (CID 169478283) is 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C=CCCl)cc1OCc1ccccc1.
What is the InChIKey of 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile?
The InChIKey is IBZZPRMLYZRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c18-10-4-7-14-8-9-16(12-19)17(11-14)20-13-15-5-2-1-3-6-15/h1-9,11H,10,13H2.
What are the key properties of 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile?
4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile has a molecular weight of 283.76 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 169478283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).