[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C16H11ClN4O4 — CID 39948632

IUPAC[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H11ClN4O4/c17-13-7-10(8-14-15(13)24-6-5-23-14)16(22)25-12-3-1-11(2-4-12)21-9-18-19-20-21/h1-4,7-9H,5-6H2
InChIKeyIVTIBBBJFPZDDG-UHFFFAOYSA-N
MW358.74 g/mol
LogP2.31
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 39948632) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID39948632
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H11ClN4O4/c17-13-7-10(8-14-15(13)24-6-5-23-14)16(22)25-12-3-1-11(2-4-12)21-9-18-19-20-21/h1-4,7-9H,5-6H2
InChIKeyIVTIBBBJFPZDDG-UHFFFAOYSA-N
XLogP2.31
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 55341048
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
CID 26241893
[4-(tetrazol-1-yl)phenyl] pyrazine-2-carboxylate
CID 16551468
(5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
CID 41082147
[4-(tetrazol-1-yl)phenyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 18207272
5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 138052709
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 55383566
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913722
[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 29438607
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 39948632) is [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(Oc1ccc(-n2cnnn2)cc1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is IVTIBBBJFPZDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-13-7-10(8-14-15(13)24-6-5-23-14)16(22)25-12-3-1-11(2-4-12)21-9-18-19-20-21/h1-4,7-9H,5-6H2.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 358.74 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 39948632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).