methyl 5-chloro-2-(2-methylpentanoyl)benzoate

C14H17ClO3 — CID 146010479

IUPACmethyl 5-chloro-2-(2-methylpentanoyl)benzoate
SMILESCCCC(C)C(=O)c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H17ClO3/c1-4-5-9(2)13(16)11-7-6-10(15)8-12(11)14(17)18-3/h6-9H,4-5H2,1-3H3
InChIKeyROINDEPKOHBBOU-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.75
Rot. Bonds5

About methyl 5-chloro-2-(2-methylpentanoyl)benzoate

methyl 5-chloro-2-(2-methylpentanoyl)benzoate (PubChem CID 146010479) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 5-chloro-2-(2-methylpentanoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(2-methylpentanoyl)benzoate
PubChem CID146010479
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Namemethyl 5-chloro-2-(2-methylpentanoyl)benzoate
SMILESCCCC(C)C(=O)c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H17ClO3/c1-4-5-9(2)13(16)11-7-6-10(15)8-12(11)14(17)18-3/h6-9H,4-5H2,1-3H3
InChIKeyROINDEPKOHBBOU-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
methyl 2-(2-acetyloxyacetyl)-5-chlorobenzoate
CID 146010462
1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
CID 146006154
1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346
methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
CID 94172138
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
methyl 5-chloro-2-isocyanobenzoate
CID 2769510

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(2-methylpentanoyl)benzoate?
The IUPAC name of methyl 5-chloro-2-(2-methylpentanoyl)benzoate (CID 146010479) is methyl 5-chloro-2-(2-methylpentanoyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(2-methylpentanoyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(2-methylpentanoyl)benzoate is CCCC(C)C(=O)c1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-(2-methylpentanoyl)benzoate?
The InChIKey is ROINDEPKOHBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-5-9(2)13(16)11-7-6-10(15)8-12(11)14(17)18-3/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 5-chloro-2-(2-methylpentanoyl)benzoate?
methyl 5-chloro-2-(2-methylpentanoyl)benzoate has a molecular weight of 268.74 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(2-methylpentanoyl)benzoate is sourced from PubChem (CID 146010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).