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

C14H14N2O3 — CID 90666472

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cnc[nH]2)cc1OC
InChIInChI=1S/C14H14N2O3/c1-18-13-6-3-10(7-14(13)19-2)12(17)5-4-11-8-15-9-16-11/h3-9H,1-2H3,(H,15,16)/b5-4+
InChIKeyQXRBAXQDONAMFK-SNAWJCMRSA-N
MW258.28 g/mol
LogP2.32
Rot. Bonds5

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

(E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 90666472) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID90666472
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cnc[nH]2)cc1OC
InChIInChI=1S/C14H14N2O3/c1-18-13-6-3-10(7-14(13)19-2)12(17)5-4-11-8-15-9-16-11/h3-9H,1-2H3,(H,15,16)/b5-4+
InChIKeyQXRBAXQDONAMFK-SNAWJCMRSA-N
XLogP2.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 90666472) is (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cnc[nH]2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is QXRBAXQDONAMFK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-18-13-6-3-10(7-14(13)19-2)12(17)5-4-11-8-15-9-16-11/h3-9H,1-2H3,(H,15,16)/b5-4+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 258.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90666472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).