[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate

C20H20N4O6 — CID 646365

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccc(O)c3OC)n2)cc1
InChIInChI=1S/C20H20N4O6/c1-28-14-8-6-13(7-9-14)17(26)12-30-18(27)10-11-24-22-20(21-23-24)15-4-3-5-16(25)19(15)29-2/h3-9,25H,10-12H2,1-2H3
InChIKeyKTJFDOFXTRDAQB-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.88
Rot. Bonds9

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate (PubChem CID 646365) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate
PubChem CID646365
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccc(O)c3OC)n2)cc1
InChIInChI=1S/C20H20N4O6/c1-28-14-8-6-13(7-9-14)17(26)12-30-18(27)10-11-24-22-20(21-23-24)15-4-3-5-16(25)19(15)29-2/h3-9,25H,10-12H2,1-2H3
InChIKeyKTJFDOFXTRDAQB-UHFFFAOYSA-N
XLogP1.88
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933358
4-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933360
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 649736
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-1-phenyl-ethanone
CID 649972
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 650134
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 2550922
[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate
CID 137007157
4-[2-[2-Oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoic acid
CID 155511821
4-[2-[3-(4-Octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid
CID 155532058
Benzaldehyde, 4-hydroxy-3-methoxy-5-((5-phenyl-2H-tetrazol-2-yl)methyl)-
CID 59805
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-propoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 646461
3-[5-(3-Hydroxy-2-methoxy-phenyl)-tetrazol-2-yl]-propionic acid 2-oxo-2-phenyl-ethyl ester
CID 651195

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate (CID 646365) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate is COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccc(O)c3OC)n2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
The InChIKey is KTJFDOFXTRDAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-28-14-8-6-13(7-9-14)17(26)12-30-18(27)10-11-24-22-20(21-23-24)15-4-3-5-16(25)19(15)29-2/h3-9,25H,10-12H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate has a molecular weight of 412.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 646365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).