(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C15H16N2O4 — CID 90666473

IUPAC(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cnc[nH]2)cc(OC)c1OC
InChIInChI=1S/C15H16N2O4/c1-19-13-6-10(7-14(20-2)15(13)21-3)12(18)5-4-11-8-16-9-17-11/h4-9H,1-3H3,(H,16,17)/b5-4+
InChIKeyNKERBJFEWUWNFZ-SNAWJCMRSA-N
MW288.30 g/mol
LogP2.33
Rot. Bonds6

About (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90666473) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90666473
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cnc[nH]2)cc(OC)c1OC
InChIInChI=1S/C15H16N2O4/c1-19-13-6-10(7-14(20-2)15(13)21-3)12(18)5-4-11-8-16-9-17-11/h4-9H,1-3H3,(H,16,17)/b5-4+
InChIKeyNKERBJFEWUWNFZ-SNAWJCMRSA-N
XLogP2.33
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90666473) is (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cnc[nH]2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NKERBJFEWUWNFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-19-13-6-10(7-14(20-2)15(13)21-3)12(18)5-4-11-8-16-9-17-11/h4-9H,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 288.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90666473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).