diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate

C21H22Br2O4 — CID 56957354

IUPACdiethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(Br)c1)(Cc1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C21H22Br2O4/c1-3-26-19(24)21(20(25)27-4-2,13-15-7-5-9-17(22)11-15)14-16-8-6-10-18(23)12-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyBCNJNPKASNAUET-UHFFFAOYSA-N
MW498.21 g/mol
LogP5.11
Rot. Bonds8

About diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate

diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate (PubChem CID 56957354) has the molecular formula C21H22Br2O4 and a molecular weight of 498.21 g/mol. Its IUPAC name is diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate
PubChem CID56957354
Molecular FormulaC21H22Br2O4
Molecular Weight498.21 g/mol
Exact Mass495.99
IUPAC Namediethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(Br)c1)(Cc1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C21H22Br2O4/c1-3-26-19(24)21(20(25)27-4-2,13-15-7-5-9-17(22)11-15)14-16-8-6-10-18(23)12-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyBCNJNPKASNAUET-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.21
LogP ≤ 55.11
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 diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate (CID 56957354) is diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate is CCOC(=O)C(Cc1cccc(Br)c1)(Cc1cccc(Br)c1)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate?
The InChIKey is BCNJNPKASNAUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O4/c1-3-26-19(24)21(20(25)27-4-2,13-15-7-5-9-17(22)11-15)14-16-8-6-10-18(23)12-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate?
diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate has a molecular weight of 498.21 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[(3-bromophenyl)methyl]propanedioate is sourced from PubChem (CID 56957354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).