[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

C20H21N3O3 — CID 18083147

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)nnn3CC)cc1
InChIInChI=1S/C20H21N3O3/c1-4-14-6-8-15(9-7-14)19(24)13(3)26-20(25)16-10-11-18-17(12-16)21-22-23(18)5-2/h6-13H,4-5H2,1-3H3
InChIKeySGRWJVQOYFXRIR-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.44
Rot. Bonds6

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 18083147) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID18083147
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)nnn3CC)cc1
InChIInChI=1S/C20H21N3O3/c1-4-14-6-8-15(9-7-14)19(24)13(3)26-20(25)16-10-11-18-17(12-16)21-22-23(18)5-2/h6-13H,4-5H2,1-3H3
InChIKeySGRWJVQOYFXRIR-UHFFFAOYSA-N
XLogP3.44
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083223
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805749
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18199378
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7806004
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805976
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805997
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805925
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
N-cyclopropyl-1-ethyl-N-[(4-ethylphenyl)methyl]benzotriazole-5-carboxamide
CID 86925513

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (CID 18083147) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is CCc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)nnn3CC)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is SGRWJVQOYFXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-14-6-8-15(9-7-14)19(24)13(3)26-20(25)16-10-11-18-17(12-16)21-22-23(18)5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 18083147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).