(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

C23H17FINO2 — CID 2231404

IUPAC(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C23H17FINO2/c1-27-22-12-17(10-19(14-26)18-8-5-9-20(24)13-18)11-21(25)23(22)28-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3/b19-10-
InChIKeyUENFWRDSJFVIML-GRSHGNNSSA-N
MW485.30 g/mol
LogP6.08
Rot. Bonds6

About (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2231404) has the molecular formula C23H17FINO2 and a molecular weight of 485.30 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID2231404
Molecular FormulaC23H17FINO2
Molecular Weight485.30 g/mol
Exact Mass485.03
IUPAC Name(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C23H17FINO2/c1-27-22-12-17(10-19(14-26)18-8-5-9-20(24)13-18)11-21(25)23(22)28-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3/b19-10-
InChIKeyUENFWRDSJFVIML-GRSHGNNSSA-N
XLogP6.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.30
LogP ≤ 56.08
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-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376299
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396044
(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
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 2231404) is (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(I)c1OCc1ccccc1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is UENFWRDSJFVIML-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H17FINO2/c1-27-22-12-17(10-19(14-26)18-8-5-9-20(24)13-18)11-21(25)23(22)28-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3/b19-10-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 485.30 g/mol, XLogP of 6.08, 6 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-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2231404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).