4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane

C14H18Br2O4 — CID 69126153

IUPAC4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
SMILESCC.CC(C)(C)OC(=O)c1cc(Br)c(Br)cc1C(=O)O
InChIInChI=1S/C12H12Br2O4.C2H6/c1-12(2,3)18-11(17)7-5-9(14)8(13)4-6(7)10(15)16;1-2/h4-5H,1-3H3,(H,15,16);1-2H3
InChIKeyHECGTXSBUBSMLF-UHFFFAOYSA-N
MW410.10 g/mol
LogP4.89
Rot. Bonds2

About 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane

4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane (PubChem CID 69126153) has the molecular formula C14H18Br2O4 and a molecular weight of 410.10 g/mol. Its IUPAC name is 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane.

Molecular Properties

Compound Name4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
PubChem CID69126153
Molecular FormulaC14H18Br2O4
Molecular Weight410.10 g/mol
Exact Mass407.96
IUPAC Name4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
SMILESCC.CC(C)(C)OC(=O)c1cc(Br)c(Br)cc1C(=O)O
InChIInChI=1S/C12H12Br2O4.C2H6/c1-12(2,3)18-11(17)7-5-9(14)8(13)4-6(7)10(15)16;1-2/h4-5H,1-3H3,(H,15,16);1-2H3
InChIKeyHECGTXSBUBSMLF-UHFFFAOYSA-N
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.10
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 159330570
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 44558094
ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
CID 156759792
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane?
The IUPAC name of 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane (CID 69126153) is 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane.
What is the SMILES notation for 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane?
The canonical SMILES for 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane is CC.CC(C)(C)OC(=O)c1cc(Br)c(Br)cc1C(=O)O.
What is the InChIKey of 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane?
The InChIKey is HECGTXSBUBSMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4.C2H6/c1-12(2,3)18-11(17)7-5-9(14)8(13)4-6(7)10(15)16;1-2/h4-5H,1-3H3,(H,15,16);1-2H3.
What are the key properties of 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane?
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane has a molecular weight of 410.10 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane is sourced from PubChem (CID 69126153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).