3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate

C19H19N3O3 — CID 57163984

IUPAC3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H19N3O3/c1-2-6-19(24)25-12-5-7-14-10-11-18(23)17(13-14)22-20-15-8-3-4-9-16(15)21-22/h2-4,6,8-11,13,23H,5,7,12H2,1H3
InChIKeyOJZHLEVUYHRLQG-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.18
Rot. Bonds6

About 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate

3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate (PubChem CID 57163984) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
PubChem CID57163984
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H19N3O3/c1-2-6-19(24)25-12-5-7-14-10-11-18(23)17(13-14)22-20-15-8-3-4-9-16(15)21-22/h2-4,6,8-11,13,23H,5,7,12H2,1H3
InChIKeyOJZHLEVUYHRLQG-UHFFFAOYSA-N
XLogP3.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
CID 22034026
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
4-[[3-(benzotriazol-2-yl)-4-hydroxybenzoyl]amino]butyl prop-2-enoate
CID 171768604
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
CID 163479471
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate?
The IUPAC name of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate (CID 57163984) is 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate.
What is the SMILES notation for 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate?
The canonical SMILES for 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate is CC=CC(=O)OCCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate?
The InChIKey is OJZHLEVUYHRLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-6-19(24)25-12-5-7-14-10-11-18(23)17(13-14)22-20-15-8-3-4-9-16(15)21-22/h2-4,6,8-11,13,23H,5,7,12H2,1H3.
What are the key properties of 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate?
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate is sourced from PubChem (CID 57163984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).