(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C21H20N2O4 — CID 19569707

IUPAC(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)c(OC)c1OC
InChIInChI=1S/C21H20N2O4/c1-25-19-11-7-16(20(26-2)21(19)27-3)6-10-18(24)15-4-8-17(9-5-15)23-13-12-22-14-23/h4-14H,1-3H3/b10-6+
InChIKeyRSGZINQAXMZRLL-UXBLZVDNSA-N
MW364.40 g/mol
LogP3.79
Rot. Bonds7

About (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 19569707) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID19569707
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)c(OC)c1OC
InChIInChI=1S/C21H20N2O4/c1-25-19-11-7-16(20(26-2)21(19)27-3)6-10-18(24)15-4-8-17(9-5-15)23-13-12-22-14-23/h4-14H,1-3H3/b10-6+
InChIKeyRSGZINQAXMZRLL-UXBLZVDNSA-N
XLogP3.79
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.79
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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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19541207
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
(E)-3-(2-ethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 15944639
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
1-(2-methyltriazol-4-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 126834092
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19569717
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19569735

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 19569707) is (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)c(OC)c1OC.
What is the InChIKey of (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is RSGZINQAXMZRLL-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-19-11-7-16(20(26-2)21(19)27-3)6-10-18(24)15-4-8-17(9-5-15)23-13-12-22-14-23/h4-14H,1-3H3/b10-6+.
What are the key properties of (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19569707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).