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

C50H30Br8O20 — CID 100965336

IUPAC2-[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
SMILESO=C(Oc1c(Br)cc(Br)cc1C(=O)O)c1cc(OCCOCCOCCOc2cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)c2)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C50H30Br8O20/c51-25-13-31(43(59)60)39(35(55)17-25)75-47(67)21-7-22(48(68)76-40-32(44(61)62)14-26(52)18-36(40)56)10-29(9-21)73-5-3-71-1-2-72-4-6-74-30-11-23(49(69)77-41-33(45(63)64)15-27(53)19-37(41)57)8-24(12-30)50(70)78-42-34(46(65)66)16-28(54)20-38(42)58/h7-20H,1-6H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyJAXFXEUIOJSWJG-UHFFFAOYSA-N
MW1590.00 g/mol
LogP12.95
Rot. Bonds23

About 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

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 (PubChem CID 100965336) has the molecular formula C50H30Br8O20 and a molecular weight of 1590.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID100965336
Molecular FormulaC50H30Br8O20
Molecular Weight1590.00 g/mol
Exact Mass1581.48
IUPAC Name2-[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
SMILESO=C(Oc1c(Br)cc(Br)cc1C(=O)O)c1cc(OCCOCCOCCOc2cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)c2)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C50H30Br8O20/c51-25-13-31(43(59)60)39(35(55)17-25)75-47(67)21-7-22(48(68)76-40-32(44(61)62)14-26(52)18-36(40)56)10-29(9-21)73-5-3-71-1-2-72-4-6-74-30-11-23(49(69)77-41-33(45(63)64)15-27(53)19-37(41)57)8-24(12-30)50(70)78-42-34(46(65)66)16-28(54)20-38(42)58/h7-20H,1-6H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyJAXFXEUIOJSWJG-UHFFFAOYSA-N
XLogP12.95
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.00
LogP ≤ 512.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
(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
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991
3,5-dibromo-2-methoxybenzoic acid
CID 643392
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Oc1c(Br)cc(Br)cc1C(=O)O)c1cc(OCCOCCOCCOc2cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)cc(C(=O)Oc3c(Br)cc(Br)cc3C(=O)O)c2)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is JAXFXEUIOJSWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30Br8O20/c51-25-13-31(43(59)60)39(35(55)17-25)75-47(67)21-7-22(48(68)76-40-32(44(61)62)14-26(52)18-36(40)56)10-29(9-21)73-5-3-71-1-2-72-4-6-74-30-11-23(49(69)77-41-33(45(63)64)15-27(53)19-37(41)57)8-24(12-30)50(70)78-42-34(46(65)66)16-28(54)20-38(42)58/h7-20H,1-6H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 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?
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 has a molecular weight of 1590.00 g/mol, XLogP of 12.95, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).