methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

C15H19ClO3 — CID 142686097

IUPACmethyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C15H19ClO3/c1-11(15(18)19-2)10-12-5-7-13(8-6-12)14(17)4-3-9-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyOMMGKDQUUCZHRT-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate (PubChem CID 142686097) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
PubChem CID142686097
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Namemethyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C15H19ClO3/c1-11(15(18)19-2)10-12-5-7-13(8-6-12)14(17)4-3-9-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyOMMGKDQUUCZHRT-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
CID 22340582
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 5-(4-chlorobutanoyl)furan-2-carboxylate
CID 20509854
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
CID 115039582
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate (CID 142686097) is methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(C(=O)CCCCl)cc1.
What is the InChIKey of methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate?
The InChIKey is OMMGKDQUUCZHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-11(15(18)19-2)10-12-5-7-13(8-6-12)14(17)4-3-9-16/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate?
methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate has a molecular weight of 282.77 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 142686097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).