2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C24H19NO2 — CID 171156894

IUPAC2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccccc2C=C(C#N)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H19NO2/c1-18-11-13-19(14-12-18)17-27-23-10-6-5-9-21(23)15-22(16-25)24(26)20-7-3-2-4-8-20/h2-15H,17H2,1H3
InChIKeyRNFDCPNXVYTSBU-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.36
Rot. Bonds6

About 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 171156894) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID171156894
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccccc2C=C(C#N)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H19NO2/c1-18-11-13-19(14-12-18)17-27-23-10-6-5-9-21(23)15-22(16-25)24(26)20-7-3-2-4-8-20/h2-15H,17H2,1H3
InChIKeyRNFDCPNXVYTSBU-UHFFFAOYSA-N
XLogP5.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 171156894) is 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is Cc1ccc(COc2ccccc2C=C(C#N)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is RNFDCPNXVYTSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c1-18-11-13-19(14-12-18)17-27-23-10-6-5-9-21(23)15-22(16-25)24(26)20-7-3-2-4-8-20/h2-15H,17H2,1H3.
What are the key properties of 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 353.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 171156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).