dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate

C19H18Cl2O4 — CID 3569183

IUPACdimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C19H18Cl2O4/c1-24-17(22)19(18(23)25-2,11-13-3-7-15(20)8-4-13)12-14-5-9-16(21)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyLLTMIVXRKDOVEE-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.11
Rot. Bonds6

About dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate

dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate (PubChem CID 3569183) has the molecular formula C19H18Cl2O4 and a molecular weight of 381.26 g/mol. Its IUPAC name is dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate
PubChem CID3569183
Molecular FormulaC19H18Cl2O4
Molecular Weight381.26 g/mol
Exact Mass380.06
IUPAC Namedimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C19H18Cl2O4/c1-24-17(22)19(18(23)25-2,11-13-3-7-15(20)8-4-13)12-14-5-9-16(21)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyLLTMIVXRKDOVEE-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate (CID 3569183) is dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate is COC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate?
The InChIKey is LLTMIVXRKDOVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O4/c1-24-17(22)19(18(23)25-2,11-13-3-7-15(20)8-4-13)12-14-5-9-16(21)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate?
dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate has a molecular weight of 381.26 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(4-chlorophenyl)methyl]propanedioate is sourced from PubChem (CID 3569183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).