(5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate

C16H13ClN4O3 — CID 8953057

IUPAC(5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(Cl)cc1COC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H13ClN4O3/c1-23-15-7-4-13(17)8-12(15)9-24-16(22)11-2-5-14(6-3-11)21-10-18-19-20-21/h2-8,10H,9H2,1H3
InChIKeyWHXMVRHWGPVGFM-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.68
Rot. Bonds5

About (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate

(5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 8953057) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID8953057
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(Cl)cc1COC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H13ClN4O3/c1-23-15-7-4-13(17)8-12(15)9-24-16(22)11-2-5-14(6-3-11)21-10-18-19-20-21/h2-8,10H,9H2,1H3
InChIKeyWHXMVRHWGPVGFM-UHFFFAOYSA-N
XLogP2.68
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate (CID 8953057) is (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate is COc1ccc(Cl)cc1COC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is WHXMVRHWGPVGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-23-15-7-4-13(17)8-12(15)9-24-16(22)11-2-5-14(6-3-11)21-10-18-19-20-21/h2-8,10H,9H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
(5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 344.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 8953057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).