5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate

C22H23N3O4 — CID 171768564

IUPAC5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
SMILESC=CC(=O)OCCCCCOC(=O)c1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C22H23N3O4/c1-3-21(26)28-13-7-4-8-14-29-22(27)17-12-11-16(2)15-20(17)25-23-18-9-5-6-10-19(18)24-25/h3,5-6,9-12,15H,1,4,7-8,13-14H2,2H3
InChIKeySQFKVQDJZXALOK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.79
Rot. Bonds9

About 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate

5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate (PubChem CID 171768564) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Name5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
PubChem CID171768564
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
SMILESC=CC(=O)OCCCCCOC(=O)c1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C22H23N3O4/c1-3-21(26)28-13-7-4-8-14-29-22(27)17-12-11-16(2)15-20(17)25-23-18-9-5-6-10-19(18)24-25/h3,5-6,9-12,15H,1,4,7-8,13-14H2,2H3
InChIKeySQFKVQDJZXALOK-UHFFFAOYSA-N
XLogP3.79
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
4-[[3-(benzotriazol-2-yl)-4-hydroxybenzoyl]amino]butyl prop-2-enoate
CID 171768604
6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
CID 123283995
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate?
The IUPAC name of 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate (CID 171768564) is 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate.
What is the SMILES notation for 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate?
The canonical SMILES for 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate is C=CC(=O)OCCCCCOC(=O)c1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate?
The InChIKey is SQFKVQDJZXALOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-21(26)28-13-7-4-8-14-29-22(27)17-12-11-16(2)15-20(17)25-23-18-9-5-6-10-19(18)24-25/h3,5-6,9-12,15H,1,4,7-8,13-14H2,2H3.
What are the key properties of 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate?
5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate is sourced from PubChem (CID 171768564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).