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

C23H25N3O5 — CID 67703333

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H17N3O3.C5H8O2/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;1-4(2)5(6)7-3/h3-8,11,22H,1,9-10H2,2H3;1H2,2-3H3
InChIKeyASWJTOISODJHIS-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.52
Rot. Bonds6

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

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 67703333) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID67703333
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H17N3O3.C5H8O2/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;1-4(2)5(6)7-3/h3-8,11,22H,1,9-10H2,2H3;1H2,2-3H3
InChIKeyASWJTOISODJHIS-UHFFFAOYSA-N
XLogP3.52
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 67703333) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.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;methyl 2-methylprop-2-enoate?
The InChIKey is ASWJTOISODJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.C5H8O2/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;1-4(2)5(6)7-3/h3-8,11,22H,1,9-10H2,2H3;1H2,2-3H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 67703333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).