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

C22H17N3O2 — CID 24970961

IUPAC(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-19-13-6-16(7-14-19)8-15-22(26)17-9-11-18(12-10-17)25-21-5-3-2-4-20(21)23-24-25/h2-15H,1H3/b15-8+
InChIKeyYWBSOZPVGDRNDM-OVCLIPMQSA-N
MW355.40 g/mol
LogP4.33
Rot. Bonds5

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

(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24970961) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID24970961
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-19-13-6-16(7-14-19)8-15-22(26)17-9-11-18(12-10-17)25-21-5-3-2-4-20(21)23-24-25/h2-15H,1H3/b15-8+
InChIKeyYWBSOZPVGDRNDM-OVCLIPMQSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
4-(4-Acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one
CID 2087132
1-[4-[3-(Benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 2917526
3-(3-Benzotriazol-1-ylmethyl-4-methoxy-phenyl)-1-(4-methoxy-phenyl)-propenone
CID 5766646
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 1088599
1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 898930
2-Benzotriazolyl-1-(4-methoxyphenyl)ethan-1-one
CID 3812150
(4-Fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)benzotriazol-5-yl]methanone
CID 163260913
Benzotriazol-1-yl-(4-butoxyphenyl)methanone
CID 4936110
(E)-3-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 6184004
(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 118707705
2-(5,6-Dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 155560899

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 24970961) is (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3nnc4ccccc43)cc2)cc1.
What is the InChIKey of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YWBSOZPVGDRNDM-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-27-19-13-6-16(7-14-19)8-15-22(26)17-9-11-18(12-10-17)25-21-5-3-2-4-20(21)23-24-25/h2-15H,1H3/b15-8+.
What are the key properties of (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 355.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24970961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).