methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate

C21H22O5 — CID 19922194

IUPACmethyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
SMILESCOC(=O)c1ccccc1CCC(=O)CCc1ccccc1C(=O)OC
InChIInChI=1S/C21H22O5/c1-25-20(23)18-9-5-3-7-15(18)11-13-17(22)14-12-16-8-4-6-10-19(16)21(24)26-2/h3-10H,11-14H2,1-2H3
InChIKeyMDWIUESQCNBILL-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.39
Rot. Bonds8

About methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate (PubChem CID 19922194) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
PubChem CID19922194
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
SMILESCOC(=O)c1ccccc1CCC(=O)CCc1ccccc1C(=O)OC
InChIInChI=1S/C21H22O5/c1-25-20(23)18-9-5-3-7-15(18)11-13-17(22)14-12-16-8-4-6-10-19(16)21(24)26-2/h3-10H,11-14H2,1-2H3
InChIKeyMDWIUESQCNBILL-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
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methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-(2-phenylethyl)benzoate
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methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 2-(2-oxohexyl)benzoate
CID 11128232
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(4,4-dimethoxybutyl)benzoate
CID 71465760
methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
CID 86629696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
The IUPAC name of methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate (CID 19922194) is methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate.
What is the SMILES notation for methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
The canonical SMILES for methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate is COC(=O)c1ccccc1CCC(=O)CCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
The InChIKey is MDWIUESQCNBILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-25-20(23)18-9-5-3-7-15(18)11-13-17(22)14-12-16-8-4-6-10-19(16)21(24)26-2/h3-10H,11-14H2,1-2H3.
What are the key properties of methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate has a molecular weight of 354.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate is sourced from PubChem (CID 19922194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).