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

C19H18N4O5 — CID 651195

IUPACphenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate
SMILESCOc1c(O)cccc1-c1nnn(CCC(=O)OCC(=O)c2ccccc2)n1
InChIInChI=1S/C19H18N4O5/c1-27-18-14(8-5-9-15(18)24)19-20-22-23(21-19)11-10-17(26)28-12-16(25)13-6-3-2-4-7-13/h2-9,24H,10-12H2,1H3
InChIKeyPNTJSSYHRIMMHB-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.87
Rot. Bonds8

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

phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate (PubChem CID 651195) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Namephenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate
PubChem CID651195
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Namephenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate
SMILESCOc1c(O)cccc1-c1nnn(CCC(=O)OCC(=O)c2ccccc2)n1
InChIInChI=1S/C19H18N4O5/c1-27-18-14(8-5-9-15(18)24)19-20-22-23(21-19)11-10-17(26)28-12-16(25)13-6-3-2-4-7-13/h2-9,24H,10-12H2,1H3
InChIKeyPNTJSSYHRIMMHB-UHFFFAOYSA-N
XLogP1.87
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate (CID 651195) is phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate is COc1c(O)cccc1-c1nnn(CCC(=O)OCC(=O)c2ccccc2)n1.
What is the InChIKey of phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
The InChIKey is PNTJSSYHRIMMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-27-18-14(8-5-9-15(18)24)19-20-22-23(21-19)11-10-17(26)28-12-16(25)13-6-3-2-4-7-13/h2-9,24H,10-12H2,1H3.
What are the key properties of phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate?
phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate has a molecular weight of 382.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[5-(3-hydroxy-2-methoxyphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 651195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).