[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate

C17H12N4O3 — CID 8872899

IUPAC[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)oc2ccccc12
InChIInChI=1S/C17H12N4O3/c1-11-14-4-2-3-5-15(14)24-16(11)17(22)23-13-8-6-12(7-9-13)21-10-18-19-20-21/h2-10H,1H3
InChIKeyQHESXIUDSJFKCZ-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.94
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate

[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8872899) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8872899
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)oc2ccccc12
InChIInChI=1S/C17H12N4O3/c1-11-14-4-2-3-5-15(14)24-16(11)17(22)23-13-8-6-12(7-9-13)21-10-18-19-20-21/h2-10H,1H3
InChIKeyQHESXIUDSJFKCZ-UHFFFAOYSA-N
XLogP2.94
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.94
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-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
CID 26241893
[4-(tetrazol-1-yl)phenyl] 2,2-diphenylacetate
CID 4815617
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[4-(tetrazol-1-yl)phenyl] pyrazine-2-carboxylate
CID 16551468
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
N-(2-methoxydibenzofuran-3-yl)-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 47004283
4-oxo-N-[4-(tetrazol-1-yl)phenyl]chromene-2-carboxamide
CID 9111704
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate (CID 8872899) is [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(-n3cnnn3)cc2)oc2ccccc12.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QHESXIUDSJFKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-11-14-4-2-3-5-15(14)24-16(11)17(22)23-13-8-6-12(7-9-13)21-10-18-19-20-21/h2-10H,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 2.94, 3 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] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8872899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).