(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide

C18H17NO4 — CID 177376061

IUPAC(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C18H17NO4/c1-19-18(23)7-5-14-10-15(20)6-4-13(14)3-2-12-8-16(21)11-17(22)9-12/h2-11,20-22H,1H3,(H,19,23)/b3-2+,7-5+
InChIKeyZAGLLJXDSACOGW-QGZVWANCSA-N
MW311.34 g/mol
LogP2.73
Rot. Bonds4

About (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide

(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide (PubChem CID 177376061) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
PubChem CID177376061
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C18H17NO4/c1-19-18(23)7-5-14-10-15(20)6-4-13(14)3-2-12-8-16(21)11-17(22)9-12/h2-11,20-22H,1H3,(H,19,23)/b3-2+,7-5+
InChIKeyZAGLLJXDSACOGW-QGZVWANCSA-N
XLogP2.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide (CID 177376061) is (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1.
What is the InChIKey of (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
The InChIKey is ZAGLLJXDSACOGW-QGZVWANCSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19-18(23)7-5-14-10-15(20)6-4-13(14)3-2-12-8-16(21)11-17(22)9-12/h2-11,20-22H,1H3,(H,19,23)/b3-2+,7-5+.
What are the key properties of (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
(E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide has a molecular weight of 311.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 177376061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).