[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate

C22H23N3O4 — CID 171768470

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C22H23N3O4/c1-3-21(26)28-14-8-4-5-11-22(27)29-20-13-12-16(2)15-19(20)25-23-17-9-6-7-10-18(17)24-25/h3,6-7,9-10,12-13,15H,1,4-5,8,11,14H2,2H3
InChIKeyQRSZCKILCGBYHU-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.92
Rot. Bonds9

About [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 171768470) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
PubChem CID171768470
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C22H23N3O4/c1-3-21(26)28-14-8-4-5-11-22(27)29-20-13-12-16(2)15-19(20)25-23-17-9-6-7-10-18(17)24-25/h3,6-7,9-10,12-13,15H,1,4-5,8,11,14H2,2H3
InChIKeyQRSZCKILCGBYHU-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
CID 171768564
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
CID 171768311
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768265
4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate
CID 171768405
4-[[3-(benzotriazol-2-yl)-4-hydroxybenzoyl]amino]butyl prop-2-enoate
CID 171768604
[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 59609237

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate (CID 171768470) is [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is QRSZCKILCGBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-21(26)28-14-8-4-5-11-22(27)29-20-13-12-16(2)15-19(20)25-23-17-9-6-7-10-18(17)24-25/h3,6-7,9-10,12-13,15H,1,4-5,8,11,14H2,2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 393.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 171768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).