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

C22H14BrClINO — CID 4563145

IUPAC3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(I)cc2)c(Br)c1)c1ccccc1Cl
InChIInChI=1S/C22H14BrClINO/c23-20-12-16(11-17(13-26)19-3-1-2-4-21(19)24)7-10-22(20)27-14-15-5-8-18(25)9-6-15/h1-12H,14H2
InChIKeyVNYCLYSVGTWBCG-UHFFFAOYSA-N
MW550.62 g/mol
LogP7.35
Rot. Bonds5

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

3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 4563145) has the molecular formula C22H14BrClINO and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID4563145
Molecular FormulaC22H14BrClINO
Molecular Weight550.62 g/mol
Exact Mass548.90
IUPAC Name3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(I)cc2)c(Br)c1)c1ccccc1Cl
InChIInChI=1S/C22H14BrClINO/c23-20-12-16(11-17(13-26)19-3-1-2-4-21(19)24)7-10-22(20)27-14-15-5-8-18(25)9-6-15/h1-12H,14H2
InChIKeyVNYCLYSVGTWBCG-UHFFFAOYSA-N
XLogP7.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 57.35
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-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 4563145) is 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccc(I)cc2)c(Br)c1)c1ccccc1Cl.
What is the InChIKey of 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is VNYCLYSVGTWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClINO/c23-20-12-16(11-17(13-26)19-3-1-2-4-21(19)24)7-10-22(20)27-14-15-5-8-18(25)9-6-15/h1-12H,14H2.
What are the key properties of 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 550.62 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4563145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).