(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile

C19H15I2NO2 — CID 21381978

IUPAC(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1c(I)cc(/C=C(\C#N)C(=O)c2ccccc2)cc1I
InChIInChI=1S/C19H15I2NO2/c1-12(2)24-19-16(20)9-13(10-17(19)21)8-15(11-22)18(23)14-6-4-3-5-7-14/h3-10,12H,1-2H3/b15-8+
InChIKeyRFAVRLICFHHZBR-OVCLIPMQSA-N
MW543.14 g/mol
LogP5.47
Rot. Bonds5

About (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 21381978) has the molecular formula C19H15I2NO2 and a molecular weight of 543.14 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID21381978
Molecular FormulaC19H15I2NO2
Molecular Weight543.14 g/mol
Exact Mass542.92
IUPAC Name(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1c(I)cc(/C=C(\C#N)C(=O)c2ccccc2)cc1I
InChIInChI=1S/C19H15I2NO2/c1-12(2)24-19-16(20)9-13(10-17(19)21)8-15(11-22)18(23)14-6-4-3-5-7-14/h3-10,12H,1-2H3/b15-8+
InChIKeyRFAVRLICFHHZBR-OVCLIPMQSA-N
XLogP5.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 55.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
CID 126371439
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900
4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
CID 126372587
ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 50883487
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3481219
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile (CID 21381978) is (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile is CC(C)Oc1c(I)cc(/C=C(\C#N)C(=O)c2ccccc2)cc1I.
What is the InChIKey of (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is RFAVRLICFHHZBR-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H15I2NO2/c1-12(2)24-19-16(20)9-13(10-17(19)21)8-15(11-22)18(23)14-6-4-3-5-7-14/h3-10,12H,1-2H3/b15-8+.
What are the key properties of (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 543.14 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).