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

C23H16ClNO2 — CID 21381973

IUPAC(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H16ClNO2/c24-21-10-6-18(7-11-21)16-27-22-12-8-17(9-13-22)14-20(15-25)23(26)19-4-2-1-3-5-19/h1-14H,16H2/b20-14+
InChIKeyABRMSHSJQPTQFC-XSFVSMFZSA-N
MW373.84 g/mol
LogP5.71
Rot. Bonds6

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

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 21381973) has the molecular formula C23H16ClNO2 and a molecular weight of 373.84 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID21381973
Molecular FormulaC23H16ClNO2
Molecular Weight373.84 g/mol
Exact Mass373.09
IUPAC Name(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H16ClNO2/c24-21-10-6-18(7-11-21)16-27-22-12-8-17(9-13-22)14-20(15-25)23(26)19-4-2-1-3-5-19/h1-14H,16H2/b20-14+
InChIKeyABRMSHSJQPTQFC-XSFVSMFZSA-N
XLogP5.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.71
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

(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 21381973) is (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is ABRMSHSJQPTQFC-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H16ClNO2/c24-21-10-6-18(7-11-21)16-27-22-12-8-17(9-13-22)14-20(15-25)23(26)19-4-2-1-3-5-19/h1-14H,16H2/b20-14+.
What are the key properties of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 373.84 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 21381973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).