1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole

C24H23N3O2 — CID 10691487

IUPAC1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole
SMILESCOc1cccc([C@H](n2nnc3ccccc32)[C@]2(c3cc(C)ccc3C)CO2)c1
InChIInChI=1S/C24H23N3O2/c1-16-11-12-17(2)20(13-16)24(15-29-24)23(18-7-6-8-19(14-18)28-3)27-22-10-5-4-9-21(22)25-26-27/h4-14,23H,15H2,1-3H3/t23-,24+/m0/s1
InChIKeyCLMOXXKJUMRMIP-BJKOFHAPSA-N
MW385.47 g/mol
LogP4.57
Rot. Bonds5

About 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole

1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole (PubChem CID 10691487) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole
PubChem CID10691487
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole
SMILESCOc1cccc([C@H](n2nnc3ccccc32)[C@]2(c3cc(C)ccc3C)CO2)c1
InChIInChI=1S/C24H23N3O2/c1-16-11-12-17(2)20(13-16)24(15-29-24)23(18-7-6-8-19(14-18)28-3)27-22-10-5-4-9-21(22)25-26-27/h4-14,23H,15H2,1-3H3/t23-,24+/m0/s1
InChIKeyCLMOXXKJUMRMIP-BJKOFHAPSA-N
XLogP4.57
TPSA52.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 101101457
1-[(R)-[(2R)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 42615822
1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole
CID 10936886
N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
CID 3174355
1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole
CID 10828628
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
CID 3197816
(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide
CID 98113205
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
(1S)-N-[1-(2,5-dimethylphenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81354278
1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
CID 10497309
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3197881
[benzotriazol-1-yl(methoxy)methyl]-trimethylsilane
CID 3780985

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole?
The IUPAC name of 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole (CID 10691487) is 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole?
The canonical SMILES for 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole is COc1cccc([C@H](n2nnc3ccccc32)[C@]2(c3cc(C)ccc3C)CO2)c1.
What is the InChIKey of 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole?
The InChIKey is CLMOXXKJUMRMIP-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-16-11-12-17(2)20(13-16)24(15-29-24)23(18-7-6-8-19(14-18)28-3)27-22-10-5-4-9-21(22)25-26-27/h4-14,23H,15H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole?
1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole has a molecular weight of 385.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2R)-2-(2,5-dimethylphenyl)oxiran-2-yl]-(3-methoxyphenyl)methyl]benzotriazole is sourced from PubChem (CID 10691487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).