methyl 3-chloro-4-(4-chlorophenyl)butanoate

C11H12Cl2O2 — CID 82352044

IUPACmethyl 3-chloro-4-(4-chlorophenyl)butanoate
SMILESCOC(=O)CC(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2O2/c1-15-11(14)7-10(13)6-8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyQZUVERXRXPWQJE-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-chloro-4-(4-chlorophenyl)butanoate

methyl 3-chloro-4-(4-chlorophenyl)butanoate (PubChem CID 82352044) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is methyl 3-chloro-4-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(4-chlorophenyl)butanoate
PubChem CID82352044
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Namemethyl 3-chloro-4-(4-chlorophenyl)butanoate
SMILESCOC(=O)CC(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2O2/c1-15-11(14)7-10(13)6-8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyQZUVERXRXPWQJE-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-(4-propoxyphenyl)butanoate
CID 82352059
methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
CID 82351285
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(4-chlorophenyl)butanoate?
The IUPAC name of methyl 3-chloro-4-(4-chlorophenyl)butanoate (CID 82352044) is methyl 3-chloro-4-(4-chlorophenyl)butanoate.
What is the SMILES notation for methyl 3-chloro-4-(4-chlorophenyl)butanoate?
The canonical SMILES for methyl 3-chloro-4-(4-chlorophenyl)butanoate is COC(=O)CC(Cl)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-chloro-4-(4-chlorophenyl)butanoate?
The InChIKey is QZUVERXRXPWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-15-11(14)7-10(13)6-8-2-4-9(12)5-3-8/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 3-chloro-4-(4-chlorophenyl)butanoate?
methyl 3-chloro-4-(4-chlorophenyl)butanoate has a molecular weight of 247.12 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(4-chlorophenyl)butanoate is sourced from PubChem (CID 82352044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).