[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate

C24H29N3O4 — CID 145007464

IUPAC[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-n2nc3ccccc3n2)c(O)c1OCCCCCCCC
InChIInChI=1S/C24H29N3O4/c1-4-5-6-7-8-11-16-30-23-21(31-24(29)17(2)3)15-14-20(22(23)28)27-25-18-12-9-10-13-19(18)26-27/h9-10,12-15,28H,2,4-8,11,16H2,1,3H3
InChIKeyFZUSTFWDWZWOST-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.35
Rot. Bonds11

About [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate

[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate (PubChem CID 145007464) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
PubChem CID145007464
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-n2nc3ccccc3n2)c(O)c1OCCCCCCCC
InChIInChI=1S/C24H29N3O4/c1-4-5-6-7-8-11-16-30-23-21(31-24(29)17(2)3)15-14-20(22(23)28)27-25-18-12-9-10-13-19(18)26-27/h9-10,12-15,28H,2,4-8,11,16H2,1,3H3
InChIKeyFZUSTFWDWZWOST-UHFFFAOYSA-N
XLogP5.35
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxynaphthalen-1-yl)benzotriazole
CID 59307512
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate
CID 70497493
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
CID 70638662
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate (CID 145007464) is [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-n2nc3ccccc3n2)c(O)c1OCCCCCCCC.
What is the InChIKey of [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate?
The InChIKey is FZUSTFWDWZWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-5-6-7-8-11-16-30-23-21(31-24(29)17(2)3)15-14-20(22(23)28)27-25-18-12-9-10-13-19(18)26-27/h9-10,12-15,28H,2,4-8,11,16H2,1,3H3.
What are the key properties of [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate?
[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145007464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).