(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate

C17H13ClN4O4 — CID 30686703

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C17H13ClN4O4/c18-14-5-12-7-24-10-26-16(12)13(6-14)8-25-17(23)11-1-3-15(4-2-11)22-9-19-20-21-22/h1-6,9H,7-8,10H2
InChIKeyOBVLSFRJKYKTPE-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.54
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 30686703) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID30686703
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C17H13ClN4O4/c18-14-5-12-7-24-10-26-16(12)13(6-14)8-25-17(23)11-1-3-15(4-2-11)22-9-19-20-21-22/h1-6,9H,7-8,10H2
InChIKeyOBVLSFRJKYKTPE-UHFFFAOYSA-N
XLogP2.54
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate (CID 30686703) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is OBVLSFRJKYKTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-14-5-12-7-24-10-26-16(12)13(6-14)8-25-17(23)11-1-3-15(4-2-11)22-9-19-20-21-22/h1-6,9H,7-8,10H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 372.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 30686703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).