3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate

C27H34ClN3O3 — CID 175423116

IUPAC3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCC)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34ClN3O3/c1-6-8-9-10-18(13-14-34-25(32)7-2)19-15-21(27(3,4)5)26(33)24(16-19)31-29-22-12-11-20(28)17-23(22)30-31/h7,11-12,15-18,33H,2,6,8-10,13-14H2,1,3-5H3
InChIKeyFMSLWIZQWAXBKJ-UHFFFAOYSA-N
MW484.04 g/mol
LogP6.86
Rot. Bonds10

About 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate (PubChem CID 175423116) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
PubChem CID175423116
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCC)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34ClN3O3/c1-6-8-9-10-18(13-14-34-25(32)7-2)19-15-21(27(3,4)5)26(33)24(16-19)31-29-22-12-11-20(28)17-23(22)30-31/h7,11-12,15-18,33H,2,6,8-10,13-14H2,1,3-5H3
InChIKeyFMSLWIZQWAXBKJ-UHFFFAOYSA-N
XLogP6.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 56.86
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

octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207
2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
CID 139631334
2-ethylhexyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 134227279
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
CID 157381776
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-octoxyphenyl)phenol
CID 151722818
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(3-hydroxypropoxy)phenol;3-[2-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropoxy)phenyl]benzotriazol-5-yl]sulfanylpropane-1,2-diol
CID 160758036
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate?
The IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate (CID 175423116) is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate.
What is the SMILES notation for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate?
The canonical SMILES for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate is C=CC(=O)OCCC(CCCCC)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate?
The InChIKey is FMSLWIZQWAXBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-6-8-9-10-18(13-14-34-25(32)7-2)19-15-21(27(3,4)5)26(33)24(16-19)31-29-22-12-11-20(28)17-23(22)30-31/h7,11-12,15-18,33H,2,6,8-10,13-14H2,1,3-5H3.
What are the key properties of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate?
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate has a molecular weight of 484.04 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate is sourced from PubChem (CID 175423116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).