(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one

C21H15N3O2 — CID 139217770

IUPAC(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2nnc3ccccc32)cc1)c1ccccc1O
InChIInChI=1S/C21H15N3O2/c25-20-8-4-1-5-17(20)21(26)14-11-15-9-12-16(13-10-15)24-19-7-3-2-6-18(19)22-23-24/h1-14,25H/b14-11+
InChIKeyXYAFVXDQDOMNOZ-SDNWHVSQSA-N
MW341.37 g/mol
LogP4.02
Rot. Bonds4

About (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 139217770) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID139217770
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2nnc3ccccc32)cc1)c1ccccc1O
InChIInChI=1S/C21H15N3O2/c25-20-8-4-1-5-17(20)21(26)14-11-15-9-12-16(13-10-15)24-19-7-3-2-6-18(19)22-23-24/h1-14,25H/b14-11+
InChIKeyXYAFVXDQDOMNOZ-SDNWHVSQSA-N
XLogP4.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.02
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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Related Compounds

Benzotriazol-1-yl-(4-hydroxyphenyl)methanone
CID 3708210
(2-Hydroxyphenyl)-(5-methylbenzotriazol-1-yl)methanone
CID 10243969
3-[4-(2-Hydroxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione
CID 156020224
2-(1H-1,2,3-Benzotriazole-1-carbonyl)phenol
CID 11042812
(5-Chlorobenzotriazol-1-yl)-(2-hydroxyphenyl)methanone
CID 10967695
(5-Fluorobenzotriazol-1-yl)-(2-hydroxyphenyl)methanone
CID 11065065
(2-Hydroxyphenyl)-[5-(trifluoromethyl)benzotriazol-1-yl]methanone
CID 11109578
(2-Hydroxyphenyl)-(5-phenylbenzotriazol-1-yl)methanone
CID 11782023
2-(Benzotriazol-1-yl)-1-(2-hydroxyphenyl)ethanone
CID 155520978
2-(5,6-Dimethylbenzotriazol-1-yl)-1-(2-hydroxyphenyl)ethanone
CID 155564904
2-(1H-1,2,3-benzotriazol-1-yl)-3-(4-hydroxyanilino)naphthoquinone
CID 1046213
4-(1H-1,2,3-benzotriazol-1-yl)benzoic acid
CID 809352

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 139217770) is (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2nnc3ccccc32)cc1)c1ccccc1O.
What is the InChIKey of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XYAFVXDQDOMNOZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-20-8-4-1-5-17(20)21(26)14-11-15-9-12-16(13-10-15)24-19-7-3-2-6-18(19)22-23-24/h1-14,25H/b14-11+.
What are the key properties of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 341.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139217770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).