dimethyl 2-(4-chlorophenyl)propanedioate

C11H11ClO4 — CID 2785147

IUPACdimethyl 2-(4-chlorophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3
InChIKeyCYPPECTXRWWSQY-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.77
Rot. Bonds3

About dimethyl 2-(4-chlorophenyl)propanedioate

dimethyl 2-(4-chlorophenyl)propanedioate (PubChem CID 2785147) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is dimethyl 2-(4-chlorophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chlorophenyl)propanedioate
PubChem CID2785147
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namedimethyl 2-(4-chlorophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3
InChIKeyCYPPECTXRWWSQY-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
Diethyl phenylmalonate
CID 66514
O-2172
CID 11778793
Ethyl (4-chlorophenyl)acetate
CID 84177
Methyl (2-chlorophenyl)acetate
CID 93683
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
Methyl 4-chlorophenylacetate
CID 104196
Methyl 2,4-dichlorobenzeneacetate
CID 2734106
(R)-(3,4-Dichloro-phenyl)-(R)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9796441
(R)-(3,4-Dichloro-phenyl)-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9814918
(S)-(3,4-Dichloro-phenyl)-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 9861237

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chlorophenyl)propanedioate?
The IUPAC name of dimethyl 2-(4-chlorophenyl)propanedioate (CID 2785147) is dimethyl 2-(4-chlorophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-chlorophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-chlorophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 2-(4-chlorophenyl)propanedioate?
The InChIKey is CYPPECTXRWWSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3.
What are the key properties of dimethyl 2-(4-chlorophenyl)propanedioate?
dimethyl 2-(4-chlorophenyl)propanedioate has a molecular weight of 242.66 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chlorophenyl)propanedioate is sourced from PubChem (CID 2785147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).