2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile

C23H15Cl2NO2 — CID 3951064

IUPAC2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)ccc1OCc1ccccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C23H15Cl2NO2/c24-20-10-11-22(28-15-17-8-4-5-9-21(17)25)18(13-20)12-19(14-26)23(27)16-6-2-1-3-7-16/h1-13H,15H2
InChIKeyMOTULCQPZQXMCK-UHFFFAOYSA-N
MW408.28 g/mol
LogP6.36
Rot. Bonds6

About 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile

2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3951064) has the molecular formula C23H15Cl2NO2 and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID3951064
Molecular FormulaC23H15Cl2NO2
Molecular Weight408.28 g/mol
Exact Mass407.05
IUPAC Name2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)ccc1OCc1ccccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C23H15Cl2NO2/c24-20-10-11-22(28-15-17-8-4-5-9-21(17)25)18(13-20)12-19(14-26)23(27)16-6-2-1-3-7-16/h1-13H,15H2
InChIKeyMOTULCQPZQXMCK-UHFFFAOYSA-N
XLogP6.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 56.36
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

3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534776
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2354611
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3951064) is 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1cc(Cl)ccc1OCc1ccccc1Cl)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is MOTULCQPZQXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO2/c24-20-10-11-22(28-15-17-8-4-5-9-21(17)25)18(13-20)12-19(14-26)23(27)16-6-2-1-3-7-16/h1-13H,15H2.
What are the key properties of 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile?
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 408.28 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3951064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).