[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate

C21H17N3O3 — CID 3743823

IUPAC[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H17N3O3/c1-26-17-13-11-16(12-14-17)21(25)27-20(15-7-3-2-4-8-15)24-19-10-6-5-9-18(19)22-23-24/h2-14,20H,1H3
InChIKeyFIVRHFKAZNDZPO-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.84
Rot. Bonds5

About [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate

[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate (PubChem CID 3743823) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
PubChem CID3743823
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H17N3O3/c1-26-17-13-11-16(12-14-17)21(25)27-20(15-7-3-2-4-8-15)24-19-10-6-5-9-18(19)22-23-24/h2-14,20H,1H3
InChIKeyFIVRHFKAZNDZPO-UHFFFAOYSA-N
XLogP3.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 24850095
N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 10530945
N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
CID 3405892
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
CID 3791886
benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 22713240
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
2-(benzotriazol-1-yl)-N-[2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-phenylacetamide
CID 3228327

Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate?
The IUPAC name of [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate (CID 3743823) is [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate.
What is the SMILES notation for [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate?
The canonical SMILES for [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate is COc1ccc(C(=O)OC(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate?
The InChIKey is FIVRHFKAZNDZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-26-17-13-11-16(12-14-17)21(25)27-20(15-7-3-2-4-8-15)24-19-10-6-5-9-18(19)22-23-24/h2-14,20H,1H3.
What are the key properties of [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate?
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate has a molecular weight of 359.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate is sourced from PubChem (CID 3743823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).