[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

C18H16N4O4 — CID 7399486

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C18H16N4O4/c1-12(17(23)13-7-9-14(25-2)10-8-13)26-18(24)15-5-3-4-6-16(15)22-11-19-20-21-22/h3-12H,1-2H3/t12-/m0/s1
InChIKeyLQGVGAIBKKQHOR-LBPRGKRZSA-N
MW352.35 g/mol
LogP2.10
Rot. Bonds6

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7399486) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
PubChem CID7399486
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C18H16N4O4/c1-12(17(23)13-7-9-14(25-2)10-8-13)26-18(24)15-5-3-4-6-16(15)22-11-19-20-21-22/h3-12H,1-2H3/t12-/m0/s1
InChIKeyLQGVGAIBKKQHOR-LBPRGKRZSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
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[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
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[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate
CID 26667640
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
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[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468209
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (CID 7399486) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2-n2cnnn2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is LQGVGAIBKKQHOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12(17(23)13-7-9-14(25-2)10-8-13)26-18(24)15-5-3-4-6-16(15)22-11-19-20-21-22/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7399486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).