(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

C21H14FN3O2 — CID 139217777

IUPAC(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2nnc3ccccc32)cc1)c1cc(F)ccc1O
InChIInChI=1S/C21H14FN3O2/c22-15-8-12-21(27)17(13-15)20(26)11-7-14-5-9-16(10-6-14)25-19-4-2-1-3-18(19)23-24-25/h1-13,27H/b11-7+
InChIKeyZSUARMMSVMKYEX-YRNVUSSQSA-N
MW359.36 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 139217777) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
PubChem CID139217777
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2nnc3ccccc32)cc1)c1cc(F)ccc1O
InChIInChI=1S/C21H14FN3O2/c22-15-8-12-21(27)17(13-15)20(26)11-7-14-5-9-16(10-6-14)25-19-4-2-1-3-18(19)23-24-25/h1-13,27H/b11-7+
InChIKeyZSUARMMSVMKYEX-YRNVUSSQSA-N
XLogP4.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.16
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

(2-Hydroxyphenyl)-(5-methylbenzotriazol-1-yl)methanone
CID 10243969
2-(1H-1,2,3-Benzotriazole-1-carbonyl)phenol
CID 11042812
(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-(Benzotriazol-1-ylmethoxy)phenyl]-phenylmethanone
CID 3629697
(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 139217770
4-(Benzotriazol-1-yl)-2-fluorobenzoic acid
CID 172531999
2-(1H-1,2,3-Benzotriazole-1-carbonyl)-6-methylphenol
CID 11572395
1-[5-(1h-Benzotriazol-1-ylmethyl)-2-hydroxy-phenyl]ethanone
CID 129756132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one (CID 139217777) is (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2nnc3ccccc32)cc1)c1cc(F)ccc1O.
What is the InChIKey of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is ZSUARMMSVMKYEX-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-15-8-12-21(27)17(13-15)20(26)11-7-14-5-9-16(10-6-14)25-19-4-2-1-3-18(19)23-24-25/h1-13,27H/b11-7+.
What are the key properties of (E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[4-(benzotriazol-1-yl)phenyl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 359.36 g/mol, XLogP of 4.16, 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-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139217777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).