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

C21H14ClN3O — CID 24970964

IUPAC(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C21H14ClN3O/c22-17-10-5-15(6-11-17)7-14-21(26)16-8-12-18(13-9-16)25-20-4-2-1-3-19(20)23-24-25/h1-14H/b14-7+
InChIKeyAHUNZWKOCMCDRA-VGOFMYFVSA-N
MW359.82 g/mol
LogP4.97
Rot. Bonds4

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

(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 24970964) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID24970964
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C21H14ClN3O/c22-17-10-5-15(6-11-17)7-14-21(26)16-8-12-18(13-9-16)25-20-4-2-1-3-19(20)23-24-25/h1-14H/b14-7+
InChIKeyAHUNZWKOCMCDRA-VGOFMYFVSA-N
XLogP4.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Itsa-1
CID 771910
1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
1-(4-Chloro-phenyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 644473
2-(Benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 60747003
1-(4-Chlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone
CID 84410102
(3-Amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
CID 155512321
1-(3,4-Dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone
CID 155535829
(2E)-1-(1H-1,2,3-Benzotriazol-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 5897846
US10112937, Example 62
CID 118893944
US11345702, Table 1.31
CID 156811347
[2-(4-Chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
CID 42953207

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 24970964) is (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2nnc3ccccc32)cc1.
What is the InChIKey of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is AHUNZWKOCMCDRA-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H14ClN3O/c22-17-10-5-15(6-11-17)7-14-21(26)16-8-12-18(13-9-16)25-20-4-2-1-3-19(20)23-24-25/h1-14H/b14-7+.
What are the key properties of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 359.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 24970964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).