(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile

C17H13FINO2 — CID 1250153

IUPAC(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(I)c1OC
InChIInChI=1S/C17H13FINO2/c1-21-16-8-11(7-15(19)17(16)22-2)6-13(10-20)12-4-3-5-14(18)9-12/h3-9H,1-2H3/b13-6-
InChIKeyIOTFIWBTSIOVIB-MLPAPPSSSA-N
MW409.20 g/mol
LogP4.51
Rot. Bonds4

About (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile

(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 1250153) has the molecular formula C17H13FINO2 and a molecular weight of 409.20 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID1250153
Molecular FormulaC17H13FINO2
Molecular Weight409.20 g/mol
Exact Mass409.00
IUPAC Name(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(I)c1OC
InChIInChI=1S/C17H13FINO2/c1-21-16-8-11(7-15(19)17(16)22-2)6-13(10-20)12-4-3-5-14(18)9-12/h3-9H,1-2H3/b13-6-
InChIKeyIOTFIWBTSIOVIB-MLPAPPSSSA-N
XLogP4.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 126397304
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376299
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
(E)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396044

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile (CID 1250153) is (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(I)c1OC.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is IOTFIWBTSIOVIB-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H13FINO2/c1-21-16-8-11(7-15(19)17(16)22-2)6-13(10-20)12-4-3-5-14(18)9-12/h3-9H,1-2H3/b13-6-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 409.20 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 1250153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).