(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide

C20H19IN2O2 — CID 19206724

IUPAC(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C20H19IN2O2/c1-3-10-25-19-7-5-4-6-15(19)12-16(13-22)20(24)23-18-9-8-17(21)11-14(18)2/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b16-12+
InChIKeySPZRFRBHYNFEBE-FOWTUZBSSA-N
MW446.29 g/mol
LogP4.93
Rot. Bonds6

About (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19206724) has the molecular formula C20H19IN2O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
PubChem CID19206724
Molecular FormulaC20H19IN2O2
Molecular Weight446.29 g/mol
Exact Mass446.05
IUPAC Name(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C20H19IN2O2/c1-3-10-25-19-7-5-4-6-15(19)12-16(13-22)20(24)23-18-9-8-17(21)11-14(18)2/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b16-12+
InChIKeySPZRFRBHYNFEBE-FOWTUZBSSA-N
XLogP4.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.93
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)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7969308
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 7966926
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 40625864
(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206737
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2420185
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide (CID 19206724) is (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(I)cc1C.
What is the InChIKey of (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide?
The InChIKey is SPZRFRBHYNFEBE-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19IN2O2/c1-3-10-25-19-7-5-4-6-15(19)12-16(13-22)20(24)23-18-9-8-17(21)11-14(18)2/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b16-12+.
What are the key properties of (E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 446.29 g/mol, XLogP of 4.93, 6 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-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19206724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).