(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C13H11ClN2O2 — CID 6199549

IUPAC(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCn1c(Cl)cnc1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C13H11ClN2O2/c1-16-12(14)8-15-13(16)7-6-11(18)9-2-4-10(17)5-3-9/h2-8,17H,1H3/b7-6+
InChIKeyHEHOHKSRKWTFFB-VOTSOKGWSA-N
MW262.70 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6199549) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID6199549
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCn1c(Cl)cnc1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C13H11ClN2O2/c1-16-12(14)8-15-13(16)7-6-11(18)9-2-4-10(17)5-3-9/h2-8,17H,1H3/b7-6+
InChIKeyHEHOHKSRKWTFFB-VOTSOKGWSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.68
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)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 6199549) is (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one is Cn1c(Cl)cnc1/C=C/C(=O)c1ccc(O)cc1.
What is the InChIKey of (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HEHOHKSRKWTFFB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-16-12(14)8-15-13(16)7-6-11(18)9-2-4-10(17)5-3-9/h2-8,17H,1H3/b7-6+.
What are the key properties of (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 262.70 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1-methylimidazol-2-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6199549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).