2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol

C20H22Br2O6 — CID 69211653

IUPAC2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
SMILESCC(COC(=O)c1ccc(Br)cc1)OC(=O)c1ccc(Br)cc1.CC(O)CO
InChIInChI=1S/C17H14Br2O4.C3H8O2/c1-11(23-17(21)13-4-8-15(19)9-5-13)10-22-16(20)12-2-6-14(18)7-3-12;1-3(5)2-4/h2-9,11H,10H2,1H3;3-5H,2H2,1H3
InChIKeyZJRCQVIJXSXHIE-UHFFFAOYSA-N
MW518.20 g/mol
LogP3.97
Rot. Bonds6

About 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol

2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol (PubChem CID 69211653) has the molecular formula C20H22Br2O6 and a molecular weight of 518.20 g/mol. Its IUPAC name is 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol.

Molecular Properties

Compound Name2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
PubChem CID69211653
Molecular FormulaC20H22Br2O6
Molecular Weight518.20 g/mol
Exact Mass515.98
IUPAC Name2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
SMILESCC(COC(=O)c1ccc(Br)cc1)OC(=O)c1ccc(Br)cc1.CC(O)CO
InChIInChI=1S/C17H14Br2O4.C3H8O2/c1-11(23-17(21)13-4-8-15(19)9-5-13)10-22-16(20)12-2-6-14(18)7-3-12;1-3(5)2-4/h2-9,11H,10H2,1H3;3-5H,2H2,1H3
InChIKeyZJRCQVIJXSXHIE-UHFFFAOYSA-N
XLogP3.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.20
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
CID 19742461
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol?
The IUPAC name of 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol (CID 69211653) is 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol.
What is the SMILES notation for 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol?
The canonical SMILES for 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol is CC(COC(=O)c1ccc(Br)cc1)OC(=O)c1ccc(Br)cc1.CC(O)CO.
What is the InChIKey of 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol?
The InChIKey is ZJRCQVIJXSXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O4.C3H8O2/c1-11(23-17(21)13-4-8-15(19)9-5-13)10-22-16(20)12-2-6-14(18)7-3-12;1-3(5)2-4/h2-9,11H,10H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol?
2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol has a molecular weight of 518.20 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol is sourced from PubChem (CID 69211653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).