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

C22H15ClINO — CID 4640498

IUPAC2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccc(I)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15ClINO/c23-21-7-3-2-6-20(21)18(14-25)13-17-5-1-4-8-22(17)26-15-16-9-11-19(24)12-10-16/h1-13H,15H2
InChIKeyFVEPSGGPVKRCEB-UHFFFAOYSA-N
MW471.73 g/mol
LogP6.59
Rot. Bonds5

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

2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 4640498) has the molecular formula C22H15ClINO and a molecular weight of 471.73 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID4640498
Molecular FormulaC22H15ClINO
Molecular Weight471.73 g/mol
Exact Mass470.99
IUPAC Name2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccc(I)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15ClINO/c23-21-7-3-2-6-20(21)18(14-25)13-17-5-1-4-8-22(17)26-15-16-9-11-19(24)12-10-16/h1-13H,15H2
InChIKeyFVEPSGGPVKRCEB-UHFFFAOYSA-N
XLogP6.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
4-[(Z)-1-cyano-2-(2-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 934756
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile (CID 4640498) is 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1OCc1ccc(I)cc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is FVEPSGGPVKRCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClINO/c23-21-7-3-2-6-20(21)18(14-25)13-17-5-1-4-8-22(17)26-15-16-9-11-19(24)12-10-16/h1-13H,15H2.
What are the key properties of 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 471.73 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4640498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).