[3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate

C25H23N3O3 — CID 91085875

IUPAC[3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(Cn2nnc3ccccc32)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N3O3/c1-3-18-10-14-20(15-11-18)25(30)31-23(24(29)19-12-8-17(2)9-13-19)16-28-22-7-5-4-6-21(22)26-27-28/h4-15,23H,3,16H2,1-2H3
InChIKeyMOTMHTSUVFHBOL-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.41
Rot. Bonds7

About [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate

[3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate (PubChem CID 91085875) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate
PubChem CID91085875
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(Cn2nnc3ccccc32)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N3O3/c1-3-18-10-14-20(15-11-18)25(30)31-23(24(29)19-12-8-17(2)9-13-19)16-28-22-7-5-4-6-21(22)26-27-28/h4-15,23H,3,16H2,1-2H3
InChIKeyMOTMHTSUVFHBOL-UHFFFAOYSA-N
XLogP4.41
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate?
The IUPAC name of [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate (CID 91085875) is [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate?
The canonical SMILES for [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate is CCc1ccc(C(=O)OC(Cn2nnc3ccccc32)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate?
The InChIKey is MOTMHTSUVFHBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-3-18-10-14-20(15-11-18)25(30)31-23(24(29)19-12-8-17(2)9-13-19)16-28-22-7-5-4-6-21(22)26-27-28/h4-15,23H,3,16H2,1-2H3.
What are the key properties of [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate?
[3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate has a molecular weight of 413.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-yl)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 91085875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).