2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile

C22H14ClI2NO — CID 5234257

IUPAC2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClI2NO/c23-19-9-5-4-8-18(19)17(13-26)10-16-11-20(24)22(21(25)12-16)27-14-15-6-2-1-3-7-15/h1-12H,14H2
InChIKeyBOACRDSMTIMHBZ-UHFFFAOYSA-N
MW597.62 g/mol
LogP7.19
Rot. Bonds5

About 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile

2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 5234257) has the molecular formula C22H14ClI2NO and a molecular weight of 597.62 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID5234257
Molecular FormulaC22H14ClI2NO
Molecular Weight597.62 g/mol
Exact Mass596.89
IUPAC Name2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClI2NO/c23-19-9-5-4-8-18(19)17(13-26)10-16-11-20(24)22(21(25)12-16)27-14-15-6-2-1-3-7-15/h1-12H,14H2
InChIKeyBOACRDSMTIMHBZ-UHFFFAOYSA-N
XLogP7.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 57.19
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-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 5105392
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531
2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498
4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126007580
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 5234257) is 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile is N#CC(=Cc1cc(I)c(OCc2ccccc2)c(I)c1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is BOACRDSMTIMHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClI2NO/c23-19-9-5-4-8-18(19)17(13-26)10-16-11-20(24)22(21(25)12-16)27-14-15-6-2-1-3-7-15/h1-12H,14H2.
What are the key properties of 2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile?
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 597.62 g/mol, XLogP of 7.19, 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-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5234257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).