[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C18H16N4O5 — CID 7500735

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIInChI=1S/C18H16N4O5/c1-25-16-8-5-13(9-17(16)26-2)15(23)10-27-18(24)12-3-6-14(7-4-12)22-11-19-20-21-22/h3-9,11H,10H2,1-2H3
InChIKeyKIPLCIPKFGRBJF-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.72
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 7500735) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID7500735
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIInChI=1S/C18H16N4O5/c1-25-16-8-5-13(9-17(16)26-2)15(23)10-27-18(24)12-3-6-14(7-4-12)22-11-19-20-21-22/h3-9,11H,10H2,1-2H3
InChIKeyKIPLCIPKFGRBJF-UHFFFAOYSA-N
XLogP1.72
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 2535559
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
methyl 2-[2-methoxy-4-(tetrazol-1-yl)phenoxy]acetate
CID 16766125
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665566
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 7500735) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is COc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is KIPLCIPKFGRBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-25-16-8-5-13(9-17(16)26-2)15(23)10-27-18(24)12-3-6-14(7-4-12)22-11-19-20-21-22/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 368.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7500735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).