[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate

C21H21N3O4 — CID 171768375

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C21H21N3O4/c1-14(2)21(26)27-12-6-9-20(25)28-19-11-10-15(3)13-18(19)24-22-16-7-4-5-8-17(16)23-24/h4-5,7-8,10-11,13H,1,6,9,12H2,2-3H3
InChIKeyKPSZBGOCBNJAAW-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.53
Rot. Bonds7

About [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 171768375) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID171768375
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C21H21N3O4/c1-14(2)21(26)27-12-6-9-20(25)28-19-11-10-15(3)13-18(19)24-22-16-7-4-5-8-17(16)23-24/h4-5,7-8,10-11,13H,1,6,9,12H2,2-3H3
InChIKeyKPSZBGOCBNJAAW-UHFFFAOYSA-N
XLogP3.53
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate 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

[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
CID 872291
4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768265
4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
CID 171768311
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate (CID 171768375) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is KPSZBGOCBNJAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(2)21(26)27-12-6-9-20(25)28-19-11-10-15(3)13-18(19)24-22-16-7-4-5-8-17(16)23-24/h4-5,7-8,10-11,13H,1,6,9,12H2,2-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 379.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 171768375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).