2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate

C18H16ClN3O3 — CID 141065796

IUPAC2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C18H16ClN3O3/c1-3-17(23)25-7-6-12-8-11(2)9-16(18(12)24)22-20-14-5-4-13(19)10-15(14)21-22/h3-5,8-10,24H,1,6-7H2,2H3
InChIKeyUIANTVVUAYELDL-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.36
Rot. Bonds5

About 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate

2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate (PubChem CID 141065796) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
PubChem CID141065796
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C18H16ClN3O3/c1-3-17(23)25-7-6-12-8-11(2)9-16(18(12)24)22-20-14-5-4-13(19)10-15(14)21-22/h3-5,8-10,24H,1,6-7H2,2H3
InChIKeyUIANTVVUAYELDL-UHFFFAOYSA-N
XLogP3.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.36
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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Related Compounds

2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050
2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
CID 175423116
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533
3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 18474460
2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
CID 139631334
2-(2-hydroxybenzotriazol-5-yl)ethyl prop-2-enoate
CID 19078866
2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol
CID 67294257
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
CID 171768564

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate (CID 141065796) is 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O.
What is the InChIKey of 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate?
The InChIKey is UIANTVVUAYELDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-17(23)25-7-6-12-8-11(2)9-16(18(12)24)22-20-14-5-4-13(19)10-15(14)21-22/h3-5,8-10,24H,1,6-7H2,2H3.
What are the key properties of 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate?
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate has a molecular weight of 357.80 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate is sourced from PubChem (CID 141065796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).