2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

C18H17N3O3 — CID 726893

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3
InChIKeyVCYCUECVHJJFIQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.79
Rot. Bonds5

About 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 726893) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
PubChem CID726893
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3
InChIKeyVCYCUECVHJJFIQ-UHFFFAOYSA-N
XLogP2.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (CID 726893) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is VCYCUECVHJJFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 323.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 726893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).