(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile

C16H9I2NO2 — CID 21381872

IUPAC(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H9I2NO2/c17-13-7-10(8-14(18)16(13)21)6-12(9-19)15(20)11-4-2-1-3-5-11/h1-8,21H/b12-6+
InChIKeyKHCNJIGFASMOKK-WUXMJOGZSA-N
MW501.06 g/mol
LogP4.39
Rot. Bonds3

About (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile (PubChem CID 21381872) has the molecular formula C16H9I2NO2 and a molecular weight of 501.06 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
PubChem CID21381872
Molecular FormulaC16H9I2NO2
Molecular Weight501.06 g/mol
Exact Mass500.87
IUPAC Name(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H9I2NO2/c17-13-7-10(8-14(18)16(13)21)6-12(9-19)15(20)11-4-2-1-3-5-11/h1-8,21H/b12-6+
InChIKeyKHCNJIGFASMOKK-WUXMJOGZSA-N
XLogP4.39
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.06
LogP ≤ 54.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoic acid
CID 23619429
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile (CID 21381872) is (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(I)c(O)c(I)c1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile?
The InChIKey is KHCNJIGFASMOKK-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H9I2NO2/c17-13-7-10(8-14(18)16(13)21)6-12(9-19)15(20)11-4-2-1-3-5-11/h1-8,21H/b12-6+.
What are the key properties of (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile has a molecular weight of 501.06 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile is sourced from PubChem (CID 21381872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).