(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C17H15IN2O4 — CID 1116709

IUPAC(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)cc(I)c1O
InChIInChI=1S/C17H15IN2O4/c1-2-23-15-8-11(7-14(18)16(15)21)6-12(9-19)17(22)20-10-13-4-3-5-24-13/h3-8,21H,2,10H2,1H3,(H,20,22)/b12-6+
InChIKeyHOQFXCBBVGDJGI-WUXMJOGZSA-N
MW438.22 g/mol
LogP3.21
Rot. Bonds6

About (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 1116709) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID1116709
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)cc(I)c1O
InChIInChI=1S/C17H15IN2O4/c1-2-23-15-8-11(7-14(18)16(15)21)6-12(9-19)17(22)20-10-13-4-3-5-24-13/h3-8,21H,2,10H2,1H3,(H,20,22)/b12-6+
InChIKeyHOQFXCBBVGDJGI-WUXMJOGZSA-N
XLogP3.21
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4992063
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbutanoate
CID 19204211
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 19196281
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate
CID 19195088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate
CID 19196668
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863388
(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 19183763

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 1116709) is (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)cc(I)c1O.
What is the InChIKey of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is HOQFXCBBVGDJGI-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-2-23-15-8-11(7-14(18)16(15)21)6-12(9-19)17(22)20-10-13-4-3-5-24-13/h3-8,21H,2,10H2,1H3,(H,20,22)/b12-6+.
What are the key properties of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 438.22 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1116709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).