[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate

C15H12N4O3 — CID 20896810

IUPAC[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C15H12N4O3/c1-21-13-6-2-11(3-7-13)15(20)22-14-8-4-12(5-9-14)19-10-16-17-18-19/h2-10H,1H3
InChIKeyXPWCQNBBBGKLGC-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.89
Rot. Bonds4

About [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate

[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate (PubChem CID 20896810) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
PubChem CID20896810
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C15H12N4O3/c1-21-13-6-2-11(3-7-13)15(20)22-14-8-4-12(5-9-14)19-10-16-17-18-19/h2-10H,1H3
InChIKeyXPWCQNBBBGKLGC-UHFFFAOYSA-N
XLogP1.89
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
CID 26241893
[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27674834
[4-(tetrazol-1-yl)phenyl] pyrazine-2-carboxylate
CID 16551468
[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7758652
[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 29438607
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934975
[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
CID 1157241
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
[4-(tetrazol-1-yl)phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7758660
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8872899
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate (CID 20896810) is [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate?
The InChIKey is XPWCQNBBBGKLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-21-13-6-2-11(3-7-13)15(20)22-14-8-4-12(5-9-14)19-10-16-17-18-19/h2-10H,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate?
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate has a molecular weight of 296.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 20896810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).