7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one

C24H29N3O5 — CID 57017416

IUPAC7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one
SMILESCC=CC(=O)CCC(O)Oc1ccc2nn(-c3cc(OC)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C24H29N3O5/c1-6-7-15(28)8-11-22(29)32-16-9-10-19-20(13-16)26-27(25-19)21-14-17(31-5)12-18(23(21)30)24(2,3)4/h6-7,9-10,12-14,22,29-30H,8,11H2,1-5H3
InChIKeyJDWVQPMVQJKQHV-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.05
Rot. Bonds8

About 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one

7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one (PubChem CID 57017416) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one.

Molecular Properties

Compound Name7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one
PubChem CID57017416
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one
SMILESCC=CC(=O)CCC(O)Oc1ccc2nn(-c3cc(OC)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C24H29N3O5/c1-6-7-15(28)8-11-22(29)32-16-9-10-19-20(13-16)26-27(25-19)21-14-17(31-5)12-18(23(21)30)24(2,3)4/h6-7,9-10,12-14,22,29-30H,8,11H2,1-5H3
InChIKeyJDWVQPMVQJKQHV-UHFFFAOYSA-N
XLogP4.05
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-(5-methoxybenzotriazol-2-yl)-4-[3-(2-methylprop-1-enylsilyl)propoxy]phenol
CID 119076167
2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
CID 139631334
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
CID 88753536
[2-hydroxy-5-methoxy-3-(5-methoxybenzotriazol-2-yl)phenyl]methyl 2-methylprop-2-enoate
CID 59317404
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate
CID 169302364
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207
2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 152531454
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
2-tert-butyl-4-[3-[ethenyl(dimethyl)silyl]propoxy]-6-[5-(hydroxymethyl)benzotriazol-2-yl]phenol
CID 177097226

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one?
The IUPAC name of 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one (CID 57017416) is 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one.
What is the SMILES notation for 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one?
The canonical SMILES for 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one is CC=CC(=O)CCC(O)Oc1ccc2nn(-c3cc(OC)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one?
The InChIKey is JDWVQPMVQJKQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-6-7-15(28)8-11-22(29)32-16-9-10-19-20(13-16)26-27(25-19)21-14-17(31-5)12-18(23(21)30)24(2,3)4/h6-7,9-10,12-14,22,29-30H,8,11H2,1-5H3.
What are the key properties of 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one?
7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one has a molecular weight of 439.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)benzotriazol-5-yl]oxy-7-hydroxyhept-2-en-4-one is sourced from PubChem (CID 57017416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).