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

C17H13IN2O2 — CID 35559873

IUPAC(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2cccc(I)c2)c1
InChIInChI=1S/C17H13IN2O2/c1-22-16-7-2-4-12(9-16)8-13(11-19)17(21)20-15-6-3-5-14(18)10-15/h2-10H,1H3,(H,20,21)/b13-8+
InChIKeyWCMVSLANDUCUMS-MDWZMJQESA-N
MW404.21 g/mol
LogP3.85
Rot. Bonds4

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

(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 35559873) has the molecular formula C17H13IN2O2 and a molecular weight of 404.21 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID35559873
Molecular FormulaC17H13IN2O2
Molecular Weight404.21 g/mol
Exact Mass404.00
IUPAC Name(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2cccc(I)c2)c1
InChIInChI=1S/C17H13IN2O2/c1-22-16-7-2-4-12(9-16)8-13(11-19)17(21)20-15-6-3-5-14(18)10-15/h2-10H,1H3,(H,20,21)/b13-8+
InChIKeyWCMVSLANDUCUMS-MDWZMJQESA-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

2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126077591
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 2031358

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide (CID 35559873) is (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)Nc2cccc(I)c2)c1.
What is the InChIKey of (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is WCMVSLANDUCUMS-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13IN2O2/c1-22-16-7-2-4-12(9-16)8-13(11-19)17(21)20-15-6-3-5-14(18)10-15/h2-10H,1H3,(H,20,21)/b13-8+.
What are the key properties of (E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(3-iodophenyl)-3-(3-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-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 35559873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).