(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile

C22H13F2I2NO — CID 126376426

IUPAC(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cc(I)c(OCc2ccccc2F)c(I)c1)c1ccccc1F
InChIInChI=1S/C22H13F2I2NO/c23-18-7-3-1-5-15(18)13-28-22-20(25)10-14(11-21(22)26)9-16(12-27)17-6-2-4-8-19(17)24/h1-11H,13H2/b16-9-
InChIKeyONFYJSHRWNZEAA-SXGWCWSVSA-N
MW599.16 g/mol
LogP6.82
Rot. Bonds5

About (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile

(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile (PubChem CID 126376426) has the molecular formula C22H13F2I2NO and a molecular weight of 599.16 g/mol. Its IUPAC name is (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
PubChem CID126376426
Molecular FormulaC22H13F2I2NO
Molecular Weight599.16 g/mol
Exact Mass598.91
IUPAC Name(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cc(I)c(OCc2ccccc2F)c(I)c1)c1ccccc1F
InChIInChI=1S/C22H13F2I2NO/c23-18-7-3-1-5-15(18)13-28-22-20(25)10-14(11-21(22)26)9-16(12-27)17-6-2-4-8-19(17)24/h1-11H,13H2/b16-9-
InChIKeyONFYJSHRWNZEAA-SXGWCWSVSA-N
XLogP6.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 56.82
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

3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
2-(2-chlorophenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5156155
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318
2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 4032159

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile (CID 126376426) is (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile is N#C/C(=C/c1cc(I)c(OCc2ccccc2F)c(I)c1)c1ccccc1F.
What is the InChIKey of (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile?
The InChIKey is ONFYJSHRWNZEAA-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H13F2I2NO/c23-18-7-3-1-5-15(18)13-28-22-20(25)10-14(11-21(22)26)9-16(12-27)17-6-2-4-8-19(17)24/h1-11H,13H2/b16-9-.
What are the key properties of (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile?
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile has a molecular weight of 599.16 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile is sourced from PubChem (CID 126376426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).