[2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate

C22H17N3O3 — CID 20509687

IUPAC[2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate
SMILESC=CCOc1ccc(OC(=O)c2ccccc2)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C22H17N3O3/c1-2-14-27-17-12-13-21(28-22(26)16-8-4-3-5-9-16)20(15-17)25-19-11-7-6-10-18(19)23-24-25/h2-13,15H,1,14H2
InChIKeyWONSVNHHFDIDNP-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.20
Rot. Bonds6

About [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate

[2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate (PubChem CID 20509687) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate
PubChem CID20509687
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name[2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate
SMILESC=CCOc1ccc(OC(=O)c2ccccc2)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C22H17N3O3/c1-2-14-27-17-12-13-21(28-22(26)16-8-4-3-5-9-16)20(15-17)25-19-11-7-6-10-18(19)23-24-25/h2-13,15H,1,14H2
InChIKeyWONSVNHHFDIDNP-UHFFFAOYSA-N
XLogP4.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzotriazol-1-yl-(4-phenylmethoxyphenyl)methanone
CID 44138184
4-Fluoro-2-[1-(4-methoxy-benzyl)-1h-benzotriazol-4-yloxy]-benzoic acid methyl ester
CID 67226997
Ethyl 4-(6-methoxybenzotriazol-1-yl)benzoate
CID 101798132
Ethyl 1-(4-methoxyphenyl)benzotriazole-5-carboxylate
CID 101798136
methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate
CID 102508164
Ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate
CID 135029755
7-(5-Butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-2-benzopyrone
CID 85465
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide
CID 1172399
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-fluorobenzamide
CID 1172416
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide
CID 1172432
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-dimethoxyphenyl]benzamide
CID 1428066
2,3-Diphenyl-5-benzoyloxy-quinoxaline
CID 634087

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate?
The IUPAC name of [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate (CID 20509687) is [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate?
The canonical SMILES for [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate is C=CCOc1ccc(OC(=O)c2ccccc2)c(-n2nnc3ccccc32)c1.
What is the InChIKey of [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate?
The InChIKey is WONSVNHHFDIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-2-14-27-17-12-13-21(28-22(26)16-8-4-3-5-9-16)20(15-17)25-19-11-7-6-10-18(19)23-24-25/h2-13,15H,1,14H2.
What are the key properties of [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate?
[2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate has a molecular weight of 371.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate is sourced from PubChem (CID 20509687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).