methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate

C17H13N3O3 — CID 25023513

IUPACmethyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H13N3O3/c1-23-17(22)13-9-6-12(7-10-13)8-11-16(21)20-15-5-3-2-4-14(15)18-19-20/h2-11H,1H3/b11-8+
InChIKeyHNIIESMAYKRQFO-DHZHZOJOSA-N
MW307.31 g/mol
LogP2.57
Rot. Bonds3

About methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 25023513) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID25023513
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Namemethyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H13N3O3/c1-23-17(22)13-9-6-12(7-10-13)8-11-16(21)20-15-5-3-2-4-14(15)18-19-20/h2-11H,1H3/b11-8+
InChIKeyHNIIESMAYKRQFO-DHZHZOJOSA-N
XLogP2.57
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate 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-Benzoyl-1H-benzotriazole
CID 570059
1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
CID 10167662
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 657481
1-(4-Methylbenzoyl)-1H-benzotriazole
CID 827004
4-[(1H-1,2,3-benzotriazol-1-yl)methyl]benzoic acid
CID 7131154
4-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645249
3-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645762
Prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate
CID 658532
4-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 863081
Methyl 4-(benzotriazol-1-yloxymethyl)benzoate
CID 2480174
Ethyl 3-(1-ethyl-1H-1,2,3-benzotriazole-5-amido)benzoate
CID 16024913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate (CID 25023513) is methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is HNIIESMAYKRQFO-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-23-17(22)13-9-6-12(7-10-13)8-11-16(21)20-15-5-3-2-4-14(15)18-19-20/h2-11H,1H3/b11-8+.
What are the key properties of methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 307.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 25023513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).