(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile

C16H12INO2 — CID 126373200

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(I)cc2)ccc1O
InChIInChI=1S/C16H12INO2/c1-20-16-9-11(2-7-15(16)19)8-13(10-18)12-3-5-14(17)6-4-12/h2-9,19H,1H3/b13-8-
InChIKeyBQPHCYDFENUZMF-JYRVWZFOSA-N
MW377.18 g/mol
LogP4.07
Rot. Bonds3

About (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile (PubChem CID 126373200) has the molecular formula C16H12INO2 and a molecular weight of 377.18 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
PubChem CID126373200
Molecular FormulaC16H12INO2
Molecular Weight377.18 g/mol
Exact Mass376.99
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(I)cc2)ccc1O
InChIInChI=1S/C16H12INO2/c1-20-16-9-11(2-7-15(16)19)8-13(10-18)12-3-5-14(17)6-4-12/h2-9,19H,1H3/b13-8-
InChIKeyBQPHCYDFENUZMF-JYRVWZFOSA-N
XLogP4.07
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
(E)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126376145
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile (CID 126373200) is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(I)cc2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is BQPHCYDFENUZMF-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12INO2/c1-20-16-9-11(2-7-15(16)19)8-13(10-18)12-3-5-14(17)6-4-12/h2-9,19H,1H3/b13-8-.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 377.18 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126373200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).