bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate

C21H20Br4O4 — CID 174973705

IUPACbis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCc1cc(Br)cc(Br)c1)C(=O)OCc1cc(Br)cc(Br)c1
InChIInChI=1S/C21H20Br4O4/c1-3-21(4-2,19(26)28-11-13-5-15(22)9-16(23)6-13)20(27)29-12-14-7-17(24)10-18(25)8-14/h5-10H,3-4,11-12H2,1-2H3
InChIKeyKWERWCVRDCBPGP-UHFFFAOYSA-N
MW656.00 g/mol
LogP7.33
Rot. Bonds8

About bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate

bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate (PubChem CID 174973705) has the molecular formula C21H20Br4O4 and a molecular weight of 656.00 g/mol. Its IUPAC name is bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate.

Molecular Properties

Compound Namebis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
PubChem CID174973705
Molecular FormulaC21H20Br4O4
Molecular Weight656.00 g/mol
Exact Mass651.81
IUPAC Namebis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCc1cc(Br)cc(Br)c1)C(=O)OCc1cc(Br)cc(Br)c1
InChIInChI=1S/C21H20Br4O4/c1-3-21(4-2,19(26)28-11-13-5-15(22)9-16(23)6-13)20(27)29-12-14-7-17(24)10-18(25)8-14/h5-10H,3-4,11-12H2,1-2H3
InChIKeyKWERWCVRDCBPGP-UHFFFAOYSA-N
XLogP7.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 57.33
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

1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
CID 82823398
(3-bromo-5-tert-butylphenyl)methyl acetate
CID 129277284
1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate
CID 91712898
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
CID 23275711
(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
CID 162276066
[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate
CID 175168242
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868

Frequently Asked Questions

What is the IUPAC name of bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate?
The IUPAC name of bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate (CID 174973705) is bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate.
What is the SMILES notation for bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate?
The canonical SMILES for bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCc1cc(Br)cc(Br)c1)C(=O)OCc1cc(Br)cc(Br)c1.
What is the InChIKey of bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate?
The InChIKey is KWERWCVRDCBPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br4O4/c1-3-21(4-2,19(26)28-11-13-5-15(22)9-16(23)6-13)20(27)29-12-14-7-17(24)10-18(25)8-14/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate?
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate has a molecular weight of 656.00 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate is sourced from PubChem (CID 174973705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).