2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate

C18H17N3O2 — CID 154277498

IUPAC2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cccc2nn(-c3ccccc3)nc12
InChIInChI=1S/C18H17N3O2/c1-13(2)18(22)23-12-11-14-7-6-10-16-17(14)20-21(19-16)15-8-4-3-5-9-15/h3-10H,1,11-12H2,2H3
InChIKeyQDQSYGYRWYIDTL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.08
Rot. Bonds5

About 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate

2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate (PubChem CID 154277498) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate
PubChem CID154277498
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cccc2nn(-c3ccccc3)nc12
InChIInChI=1S/C18H17N3O2/c1-13(2)18(22)23-12-11-14-7-6-10-16-17(14)20-21(19-16)15-8-4-3-5-9-15/h3-10H,1,11-12H2,2H3
InChIKeyQDQSYGYRWYIDTL-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylbenzotriazol-4-yl) 2-methylprop-2-enoate
CID 175263872
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]sulfonylphenyl]ethyl 2-methylprop-2-enoate
CID 67831254
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
CID 118541677
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate (CID 154277498) is 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cccc2nn(-c3ccccc3)nc12.
What is the InChIKey of 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is QDQSYGYRWYIDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13(2)18(22)23-12-11-14-7-6-10-16-17(14)20-21(19-16)15-8-4-3-5-9-15/h3-10H,1,11-12H2,2H3.
What are the key properties of 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate?
2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylbenzotriazol-4-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 154277498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).