4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate

C21H21N3O5 — CID 137375984

IUPAC4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2nn(-c3cc4c(cc3O)OCO4)nc2c1
InChIInChI=1S/C21H21N3O5/c1-13(2)21(26)27-8-4-3-5-14-6-7-15-16(9-14)23-24(22-15)17-10-19-20(11-18(17)25)29-12-28-19/h6-7,9-11,25H,1,3-5,8,12H2,2H3
InChIKeyIUORDNFXCZKUKU-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.30
Rot. Bonds7

About 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate

4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate (PubChem CID 137375984) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
PubChem CID137375984
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2nn(-c3cc4c(cc3O)OCO4)nc2c1
InChIInChI=1S/C21H21N3O5/c1-13(2)21(26)27-8-4-3-5-14-6-7-15-16(9-14)23-24(22-15)17-10-19-20(11-18(17)25)29-12-28-19/h6-7,9-11,25H,1,3-5,8,12H2,2H3
InChIKeyIUORDNFXCZKUKU-UHFFFAOYSA-N
XLogP3.30
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
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
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
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
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
acetylene;6-(5-methylbenzotriazol-2-yl)-1,3-benzodioxol-5-ol
CID 158259376
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate (CID 137375984) is 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc2nn(-c3cc4c(cc3O)OCO4)nc2c1.
What is the InChIKey of 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate?
The InChIKey is IUORDNFXCZKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(2)21(26)27-8-4-3-5-14-6-7-15-16(9-14)23-24(22-15)17-10-19-20(11-18(17)25)29-12-28-19/h6-7,9-11,25H,1,3-5,8,12H2,2H3.
What are the key properties of 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate?
4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate has a molecular weight of 395.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 137375984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).