(4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate

C21H16N4O3 — CID 1151690

IUPAC(4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C21H16N4O3/c26-21(17-6-8-18(9-7-17)25-15-22-23-24-25)28-20-12-10-19(11-13-20)27-14-16-4-2-1-3-5-16/h1-13,15H,14H2
InChIKeyOPJLGPLQVQCYBA-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.46
Rot. Bonds6

About (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate

(4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate (PubChem CID 1151690) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate
PubChem CID1151690
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name(4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C21H16N4O3/c26-21(17-6-8-18(9-7-17)25-15-22-23-24-25)28-20-12-10-19(11-13-20)27-14-16-4-2-1-3-5-16/h1-13,15H,14H2
InChIKeyOPJLGPLQVQCYBA-UHFFFAOYSA-N
XLogP3.46
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.46
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

N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
Cyclohexanecarboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 647260
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
[2-(2,5-Dimethoxyanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571257
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
[2-(4-Ethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 8351751
Methyl 4-{2-[3-(1H-1,2,3,4-tetrazol-1-YL)phenoxy]acetamido}benzoate
CID 11405500
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598
[3-(Tetrazol-1-yl)phenyl] 2-phenylacetate
CID 856193
(2-Ethoxyphenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 2567904
2-(4-Methoxyphenoxy)ethyl 3-(tetrazol-1-yl)benzoate
CID 2568985

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate (CID 1151690) is (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate is O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate?
The InChIKey is OPJLGPLQVQCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-21(17-6-8-18(9-7-17)25-15-22-23-24-25)28-20-12-10-19(11-13-20)27-14-16-4-2-1-3-5-16/h1-13,15H,14H2.
What are the key properties of (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate?
(4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 1151690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).