2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid

C44H18Br8O16 — CID 23252278

IUPAC2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
SMILESO=C(Oc1c(Br)cc(Br)cc1C(=O)O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)cc(-c2cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)c2)c1
InChIInChI=1S/C44H18Br8O16/c45-21-7-25(37(53)54)33(29(49)11-21)65-41(61)17-1-15(2-18(5-17)42(62)66-34-26(38(55)56)8-22(46)12-30(34)50)16-3-19(43(63)67-35-27(39(57)58)9-23(47)13-31(35)51)6-20(4-16)44(64)68-36-28(40(59)60)10-24(48)14-32(36)52/h1-14H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyFEQVLPFSSISJIR-UHFFFAOYSA-N
MW1441.84 g/mol
LogP13.12
Rot. Bonds13

About 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid

2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid (PubChem CID 23252278) has the molecular formula C44H18Br8O16 and a molecular weight of 1441.84 g/mol. Its IUPAC name is 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
PubChem CID23252278
Molecular FormulaC44H18Br8O16
Molecular Weight1441.84 g/mol
Exact Mass1433.41
IUPAC Name2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
SMILESO=C(Oc1c(Br)cc(Br)cc1C(=O)O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)cc(-c2cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)c2)c1
InChIInChI=1S/C44H18Br8O16/c45-21-7-25(37(53)54)33(29(49)11-21)65-41(61)17-1-15(2-18(5-17)42(62)66-34-26(38(55)56)8-22(46)12-30(34)50)16-3-19(43(63)67-35-27(39(57)58)9-23(47)13-31(35)51)6-20(4-16)44(64)68-36-28(40(59)60)10-24(48)14-32(36)52/h1-14H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyFEQVLPFSSISJIR-UHFFFAOYSA-N
XLogP13.12
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.84
LogP ≤ 513.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid with MolForge

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Related Compounds

2-[3-[2-[2-[2-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 100965336
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 177437803
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991
3,5-dibromo-2-methoxybenzoic acid
CID 643392
(2,4,6-tribromophenyl) benzoate
CID 13070430
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020
8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
CID 162117011
3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
CID 177194221
3,5-dibromo-2-propoxybenzoic acid
CID 8707159

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
The IUPAC name of 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid (CID 23252278) is 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid is O=C(Oc1c(Br)cc(Br)cc1C(=O)O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)cc(-c2cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
The InChIKey is FEQVLPFSSISJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18Br8O16/c45-21-7-25(37(53)54)33(29(49)11-21)65-41(61)17-1-15(2-18(5-17)42(62)66-34-26(38(55)56)8-22(46)12-30(34)50)16-3-19(43(63)67-35-27(39(57)58)9-23(47)13-31(35)51)6-20(4-16)44(64)68-36-28(40(59)60)10-24(48)14-32(36)52/h1-14H,(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid has a molecular weight of 1441.84 g/mol, XLogP of 13.12, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid is sourced from PubChem (CID 23252278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).