[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate

C23H19N3O4 — CID 24850095

IUPAC[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
SMILESCOc1ccc(C(=O)C(Cn2nnc3ccccc32)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4/c1-29-18-13-11-16(12-14-18)22(27)21(30-23(28)17-7-3-2-4-8-17)15-26-20-10-6-5-9-19(20)24-25-26/h2-14,21H,15H2,1H3
InChIKeySMVYOOYTKVBQDD-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.55
Rot. Bonds7

About [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate

[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate (PubChem CID 24850095) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
PubChem CID24850095
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
SMILESCOc1ccc(C(=O)C(Cn2nnc3ccccc32)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19N3O4/c1-29-18-13-11-16(12-14-18)22(27)21(30-23(28)17-7-3-2-4-8-17)15-26-20-10-6-5-9-19(20)24-25-26/h2-14,21H,15H2,1H3
InChIKeySMVYOOYTKVBQDD-UHFFFAOYSA-N
XLogP3.55
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 139071599
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823
[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 139073037
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
2-(benzotriazol-1-yl)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 8976215
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate
CID 139070108
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126190169

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate (CID 24850095) is [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate is COc1ccc(C(=O)C(Cn2nnc3ccccc32)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
The InChIKey is SMVYOOYTKVBQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-18-13-11-16(12-14-18)22(27)21(30-23(28)17-7-3-2-4-8-17)15-26-20-10-6-5-9-19(20)24-25-26/h2-14,21H,15H2,1H3.
What are the key properties of [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate has a molecular weight of 401.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 24850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).