2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile

C22H16ClNO — CID 2952464

IUPAC2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO/c23-21-12-10-18(11-13-21)20(15-24)14-19-8-4-5-9-22(19)25-16-17-6-2-1-3-7-17/h1-14H,16H2
InChIKeyMZMRGVDSXJUJHA-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.98
Rot. Bonds5

About 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile

2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2952464) has the molecular formula C22H16ClNO and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID2952464
Molecular FormulaC22H16ClNO
Molecular Weight345.83 g/mol
Exact Mass345.09
IUPAC Name2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO/c23-21-12-10-18(11-13-21)20(15-24)14-19-8-4-5-9-22(19)25-16-17-6-2-1-3-7-17/h1-14H,16H2
InChIKeyMZMRGVDSXJUJHA-UHFFFAOYSA-N
XLogP5.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
4-[(Z)-1-cyano-2-(2-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 934756
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
CID 1303558
(E)-3-[2-(naphthalen-1-ylmethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126370031
2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (CID 2952464) is 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is MZMRGVDSXJUJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO/c23-21-12-10-18(11-13-21)20(15-24)14-19-8-4-5-9-22(19)25-16-17-6-2-1-3-7-17/h1-14H,16H2.
What are the key properties of 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 345.83 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2952464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).