(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide

C17H13IN2O2 — CID 19168661

IUPAC(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C17H13IN2O2/c1-22-16-8-2-12(3-9-16)10-13(11-19)17(21)20-15-6-4-14(18)5-7-15/h2-10H,1H3,(H,20,21)/b13-10+
InChIKeyDSJVNBJUZGCDAN-JLHYYAGUSA-N
MW404.21 g/mol
LogP3.85
Rot. Bonds4

About (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 19168661) has the molecular formula C17H13IN2O2 and a molecular weight of 404.21 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID19168661
Molecular FormulaC17H13IN2O2
Molecular Weight404.21 g/mol
Exact Mass404.00
IUPAC Name(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C17H13IN2O2/c1-22-16-8-2-12(3-9-16)10-13(11-19)17(21)20-15-6-4-14(18)5-7-15/h2-10H,1H3,(H,20,21)/b13-10+
InChIKeyDSJVNBJUZGCDAN-JLHYYAGUSA-N
XLogP3.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.85
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

(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
CID 4271728
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 1115542
2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 2831228
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1182543
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 39051246

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 19168661) is (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is DSJVNBJUZGCDAN-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H13IN2O2/c1-22-16-8-2-12(3-9-16)10-13(11-19)17(21)20-15-6-4-14(18)5-7-15/h2-10H,1H3,(H,20,21)/b13-10+.
What are the key properties of (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 404.21 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19168661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).