methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate

C14H15ClO5 — CID 146010482

IUPACmethyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
SMILESCOC(=O)CCCC(=O)c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H15ClO5/c1-19-13(17)5-3-4-12(16)10-7-6-9(15)8-11(10)14(18)20-2/h6-8H,3-5H2,1-2H3
InChIKeyMPSPYQXBKINOBG-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.65
Rot. Bonds6

About methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate

methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate (PubChem CID 146010482) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
PubChem CID146010482
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Namemethyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
SMILESCOC(=O)CCCC(=O)c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H15ClO5/c1-19-13(17)5-3-4-12(16)10-7-6-9(15)8-11(10)14(18)20-2/h6-8H,3-5H2,1-2H3
InChIKeyMPSPYQXBKINOBG-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 2-(2-acetyloxyacetyl)-5-chlorobenzoate
CID 146010462
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
methyl 5-chloro-2-(2-phenylmethoxyacetyl)benzoate
CID 146010495
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
methyl 2-butoxy-4-chlorobenzoate
CID 78846722

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate?
The IUPAC name of methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate (CID 146010482) is methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate is COC(=O)CCCC(=O)c1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate?
The InChIKey is MPSPYQXBKINOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-19-13(17)5-3-4-12(16)10-7-6-9(15)8-11(10)14(18)20-2/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate?
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate has a molecular weight of 298.72 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate is sourced from PubChem (CID 146010482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).