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

C16H18N2O4 — CID 90666476

IUPAC(E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cn(C)cn2)cc(OC)c1OC
InChIInChI=1S/C16H18N2O4/c1-18-9-12(17-10-18)5-6-13(19)11-7-14(20-2)16(22-4)15(8-11)21-3/h5-10H,1-4H3/b6-5+
InChIKeySAMRGZUDFQEGPZ-AATRIKPKSA-N
MW302.33 g/mol
LogP2.34
Rot. Bonds6

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

(E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90666476) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90666476
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cn(C)cn2)cc(OC)c1OC
InChIInChI=1S/C16H18N2O4/c1-18-9-12(17-10-18)5-6-13(19)11-7-14(20-2)16(22-4)15(8-11)21-3/h5-10H,1-4H3/b6-5+
InChIKeySAMRGZUDFQEGPZ-AATRIKPKSA-N
XLogP2.34
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90666476) is (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cn(C)cn2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is SAMRGZUDFQEGPZ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-9-12(17-10-18)5-6-13(19)11-7-14(20-2)16(22-4)15(8-11)21-3/h5-10H,1-4H3/b6-5+.
What are the key properties of (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 302.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90666476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).