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

C20H21N3O3 — CID 151732559

IUPAC4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C20H21N3O3/c1-13(2)20(25)26-14(3)8-9-15-10-11-18(19(24)12-15)23-21-16-6-4-5-7-17(16)22-23/h4-7,10-12,14,24H,1,8-9H2,2-3H3
InChIKeyRKVXTJGRFZAFGL-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.57
Rot. Bonds6

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

4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate (PubChem CID 151732559) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
PubChem CID151732559
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C20H21N3O3/c1-13(2)20(25)26-14(3)8-9-15-10-11-18(19(24)12-15)23-21-16-6-4-5-7-17(16)22-23/h4-7,10-12,14,24H,1,8-9H2,2-3H3
InChIKeyRKVXTJGRFZAFGL-UHFFFAOYSA-N
XLogP3.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.57
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-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
CID 123886929
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
CID 142563865
[3-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 101084004
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol
CID 151025123
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]butyl 2-methylprop-2-enoate;1-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl prop-2-enoate
CID 174980898
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate (CID 151732559) is 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CCc1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate?
The InChIKey is RKVXTJGRFZAFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)20(25)26-14(3)8-9-15-10-11-18(19(24)12-15)23-21-16-6-4-5-7-17(16)22-23/h4-7,10-12,14,24H,1,8-9H2,2-3H3.
What are the key properties of 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate?
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate has a molecular weight of 351.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 151732559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).