dipropyl 3,5-dibromobenzene-1,2-dicarboxylate

C14H16Br2O4 — CID 139812006

IUPACdipropyl 3,5-dibromobenzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1cc(Br)cc(Br)c1C(=O)OCCC
InChIInChI=1S/C14H16Br2O4/c1-3-5-19-13(17)10-7-9(15)8-11(16)12(10)14(18)20-6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyTZZTUIZIGSHBCN-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.35
Rot. Bonds6

About dipropyl 3,5-dibromobenzene-1,2-dicarboxylate

dipropyl 3,5-dibromobenzene-1,2-dicarboxylate (PubChem CID 139812006) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is dipropyl 3,5-dibromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropyl 3,5-dibromobenzene-1,2-dicarboxylate
PubChem CID139812006
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Namedipropyl 3,5-dibromobenzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1cc(Br)cc(Br)c1C(=O)OCCC
InChIInChI=1S/C14H16Br2O4/c1-3-5-19-13(17)10-7-9(15)8-11(16)12(10)14(18)20-6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyTZZTUIZIGSHBCN-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
propyl 5-bromo-2-iodobenzoate
CID 78907791
ethyl 2,3,5-tribromobenzoate
CID 112694304
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
ethane;propyl 2-bromobenzoate
CID 90697369
propyl 3-bromo-5-methylbenzoate
CID 115999532
propyl 2-bromo-4-chlorobenzoate
CID 103766992
propyl 2-amino-5-bromo-4-methoxybenzoate
CID 79401743
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200

Frequently Asked Questions

What is the IUPAC name of dipropyl 3,5-dibromobenzene-1,2-dicarboxylate?
The IUPAC name of dipropyl 3,5-dibromobenzene-1,2-dicarboxylate (CID 139812006) is dipropyl 3,5-dibromobenzene-1,2-dicarboxylate.
What is the SMILES notation for dipropyl 3,5-dibromobenzene-1,2-dicarboxylate?
The canonical SMILES for dipropyl 3,5-dibromobenzene-1,2-dicarboxylate is CCCOC(=O)c1cc(Br)cc(Br)c1C(=O)OCCC.
What is the InChIKey of dipropyl 3,5-dibromobenzene-1,2-dicarboxylate?
The InChIKey is TZZTUIZIGSHBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-3-5-19-13(17)10-7-9(15)8-11(16)12(10)14(18)20-6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of dipropyl 3,5-dibromobenzene-1,2-dicarboxylate?
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate has a molecular weight of 408.09 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 3,5-dibromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 139812006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).