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

C18H16N4O4 — CID 2535559

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H16N4O4/c1-12(23)14-5-8-17(25-2)15(9-14)10-26-18(24)13-3-6-16(7-4-13)22-11-19-20-21-22/h3-9,11H,10H2,1-2H3
InChIKeyPMVCQJJGXBXDPE-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.23
Rot. Bonds6

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

(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 2535559) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID2535559
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H16N4O4/c1-12(23)14-5-8-17(25-2)15(9-14)10-26-18(24)13-3-6-16(7-4-13)22-11-19-20-21-22/h3-9,11H,10H2,1-2H3
InChIKeyPMVCQJJGXBXDPE-UHFFFAOYSA-N
XLogP2.23
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665566
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
(5-acetyl-2-methoxyphenyl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125580
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
(5-acetyl-2-methoxyphenyl)methyl 1H-indazole-3-carboxylate
CID 2636122
(3-bromo-2-fluorophenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 146023925

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate (CID 2535559) is (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is PMVCQJJGXBXDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12(23)14-5-8-17(25-2)15(9-14)10-26-18(24)13-3-6-16(7-4-13)22-11-19-20-21-22/h3-9,11H,10H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).