2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate

C100H78Br23O31-7 — CID 158021156

IUPAC2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate
SMILESO=C(O)CCCCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C(O)c1cc(Br)c([O-])c(Br)c1.O=C(OC1CC2CC1CC2C(=O)[O-])c1cc(Br)cc(Br)c1Br.O=C(OC1CCC(C(=O)[O-])CC1)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])c1ccc(OC(=O)c2cc(Br)cc(Br)c2Br)cc1
InChIInChI=1S/C15H13Br3O4.C14H13Br3O4.C14H7Br3O4.C14H15Br3O4.C13H13Br3O4.C12H11Br3O4.C11H9Br3O4.C7H4Br2O3/c16-8-4-10(13(18)11(17)5-8)15(21)22-12-3-6-1-7(12)2-9(6)14(19)20;2*15-8-5-10(12(17)11(16)6-8)14(20)21-9-3-1-7(2-4-9)13(18)19;15-9-7-10(13(17)11(16)8-9)14(20)21-6-4-2-1-3-5-12(18)19;14-8-6-9(12(16)10(15)7-8)13(19)20-5-3-1-2-4-11(17)18;13-7-5-8(11(15)9(14)6-7)12(18)19-4-2-1-3-10(16)17;12-6-4-7(10(14)8(13)5-6)11(17)18-3-1-2-9(15)16;8-4-1-3(7(11)12)2-5(9)6(4)10/h4-7,9,12H,1-3H2,(H,19,20);5-7,9H,1-4H2,(H,18,19);1-6H,(H,18,19);7-8H,1-6H2,(H,18,19);6-7H,1-5H2,(H,17,18);5-6H,1-4H2,(H,16,17);4-5H,1-3H2,(H,15,16);1-2,10H,(H,11,12)/p-7
InChIKeyFGBPOKWPBYBUNA-UHFFFAOYSA-G
MW3613.48 g/mol
LogP26.59
Rot. Bonds36

About 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate

2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate (PubChem CID 158021156) has the molecular formula C100H78Br23O31-7 and a molecular weight of 3613.48 g/mol. Its IUPAC name is 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate.

Molecular Properties

Compound Name2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate
PubChem CID158021156
Molecular FormulaC100H78Br23O31-7
Molecular Weight3613.48 g/mol
Exact Mass3589.58
IUPAC Name2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate
SMILESO=C(O)CCCCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C(O)c1cc(Br)c([O-])c(Br)c1.O=C(OC1CC2CC1CC2C(=O)[O-])c1cc(Br)cc(Br)c1Br.O=C(OC1CCC(C(=O)[O-])CC1)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])c1ccc(OC(=O)c2cc(Br)cc(Br)c2Br)cc1
InChIInChI=1S/C15H13Br3O4.C14H13Br3O4.C14H7Br3O4.C14H15Br3O4.C13H13Br3O4.C12H11Br3O4.C11H9Br3O4.C7H4Br2O3/c16-8-4-10(13(18)11(17)5-8)15(21)22-12-3-6-1-7(12)2-9(6)14(19)20;2*15-8-5-10(12(17)11(16)6-8)14(20)21-9-3-1-7(2-4-9)13(18)19;15-9-7-10(13(17)11(16)8-9)14(20)21-6-4-2-1-3-5-12(18)19;14-8-6-9(12(16)10(15)7-8)13(19)20-5-3-1-2-4-11(17)18;13-7-5-8(11(15)9(14)6-7)12(18)19-4-2-1-3-10(16)17;12-6-4-7(10(14)8(13)5-6)11(17)18-3-1-2-9(15)16;8-4-1-3(7(11)12)2-5(9)6(4)10/h4-7,9,12H,1-3H2,(H,19,20);5-7,9H,1-4H2,(H,18,19);1-6H,(H,18,19);7-8H,1-6H2,(H,18,19);6-7H,1-5H2,(H,17,18);5-6H,1-4H2,(H,16,17);4-5H,1-3H2,(H,15,16);1-2,10H,(H,11,12)/p-7
InChIKeyFGBPOKWPBYBUNA-UHFFFAOYSA-G
XLogP26.59
TPSA522.54 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003613.48
LogP ≤ 526.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate?
The IUPAC name of 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate (CID 158021156) is 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate.
What is the SMILES notation for 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate?
The canonical SMILES for 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate is O=C(O)CCCCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C(O)c1cc(Br)c([O-])c(Br)c1.O=C(OC1CC2CC1CC2C(=O)[O-])c1cc(Br)cc(Br)c1Br.O=C(OC1CCC(C(=O)[O-])CC1)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])CCCOC(=O)c1cc(Br)cc(Br)c1Br.O=C([O-])c1ccc(OC(=O)c2cc(Br)cc(Br)c2Br)cc1.
What is the InChIKey of 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate?
The InChIKey is FGBPOKWPBYBUNA-UHFFFAOYSA-G. The full InChI is InChI=1S/C15H13Br3O4.C14H13Br3O4.C14H7Br3O4.C14H15Br3O4.C13H13Br3O4.C12H11Br3O4.C11H9Br3O4.C7H4Br2O3/c16-8-4-10(13(18)11(17)5-8)15(21)22-12-3-6-1-7(12)2-9(6)14(19)20;2*15-8-5-10(12(17)11(16)6-8)14(20)21-9-3-1-7(2-4-9)13(18)19;15-9-7-10(13(17)11(16)8-9)14(20)21-6-4-2-1-3-5-12(18)19;14-8-6-9(12(16)10(15)7-8)13(19)20-5-3-1-2-4-11(17)18;13-7-5-8(11(15)9(14)6-7)12(18)19-4-2-1-3-10(16)17;12-6-4-7(10(14)8(13)5-6)11(17)18-3-1-2-9(15)16;8-4-1-3(7(11)12)2-5(9)6(4)10/h4-7,9,12H,1-3H2,(H,19,20);5-7,9H,1-4H2,(H,18,19);1-6H,(H,18,19);7-8H,1-6H2,(H,18,19);6-7H,1-5H2,(H,17,18);5-6H,1-4H2,(H,16,17);4-5H,1-3H2,(H,15,16);1-2,10H,(H,11,12)/p-7.
What are the key properties of 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate?
2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate has a molecular weight of 3613.48 g/mol, XLogP of 26.59, 36 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-carboxyphenolate;4-(2,3,5-tribromobenzoyl)oxybenzoate;5-(2,3,5-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-tribromobenzoyl)oxybutanoate;4-(2,3,5-tribromobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-tribromobenzoyl)oxyheptanoic acid;6-(2,3,5-tribromobenzoyl)oxyhexanoate;5-(2,3,5-tribromobenzoyl)oxypentanoate is sourced from PubChem (CID 158021156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).