[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate

C23H25N3O4 — CID 171768286

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C23H25N3O4/c1-16(2)23(28)29-14-8-4-5-11-22(27)30-21-13-12-17(3)15-20(21)26-24-18-9-6-7-10-19(18)25-26/h6-7,9-10,12-13,15H,1,4-5,8,11,14H2,2-3H3
InChIKeyHYJHJQDEZKMODT-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.31
Rot. Bonds9

About [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 171768286) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID171768286
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C23H25N3O4/c1-16(2)23(28)29-14-8-4-5-11-22(27)30-21-13-12-17(3)15-20(21)26-24-18-9-6-7-10-19(18)25-26/h6-7,9-10,12-13,15H,1,4-5,8,11,14H2,2-3H3
InChIKeyHYJHJQDEZKMODT-UHFFFAOYSA-N
XLogP4.31
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.31
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] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
CID 872291
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-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
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
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate (CID 171768286) is [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is HYJHJQDEZKMODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16(2)23(28)29-14-8-4-5-11-22(27)30-21-13-12-17(3)15-20(21)26-24-18-9-6-7-10-19(18)25-26/h6-7,9-10,12-13,15H,1,4-5,8,11,14H2,2-3H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 407.47 g/mol, XLogP of 4.31, 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-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 171768286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).