4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid

C36H26O17 — CID 22286643

IUPAC4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(=O)O)cc2)OC(COC(=O)c2ccc(C(=O)O)cc2)OC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H26O17/c37-29(38)19-1-9-23(10-2-19)33(45)49-17-27(52-35(47)25-13-5-21(6-14-25)31(41)42)51-28(53-36(48)26-15-7-22(8-16-26)32(43)44)18-50-34(46)24-11-3-20(4-12-24)30(39)40/h1-16,27-28H,17-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyUISAZWPXDQKLMW-UHFFFAOYSA-N
MW730.59 g/mol
LogP3.88
Rot. Bonds16

About 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid

4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid (PubChem CID 22286643) has the molecular formula C36H26O17 and a molecular weight of 730.59 g/mol. Its IUPAC name is 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
PubChem CID22286643
Molecular FormulaC36H26O17
Molecular Weight730.59 g/mol
Exact Mass730.12
IUPAC Name4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(=O)O)cc2)OC(COC(=O)c2ccc(C(=O)O)cc2)OC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H26O17/c37-29(38)19-1-9-23(10-2-19)33(45)49-17-27(52-35(47)25-13-5-21(6-14-25)31(41)42)51-28(53-36(48)26-15-7-22(8-16-26)32(43)44)18-50-34(46)24-11-3-20(4-12-24)30(39)40/h1-16,27-28H,17-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyUISAZWPXDQKLMW-UHFFFAOYSA-N
XLogP3.88
TPSA263.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.59
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
CID 141458660
4-(2-amino-1-hydroxy-2-oxoethoxy)carbonylbenzoic acid
CID 56985215
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
2-acetyloxybutyl 4-methylbenzoate;4-methylbenzoic acid
CID 145100214
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid?
The IUPAC name of 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid (CID 22286643) is 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid.
What is the SMILES notation for 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid?
The canonical SMILES for 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid is O=C(O)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(=O)O)cc2)OC(COC(=O)c2ccc(C(=O)O)cc2)OC(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid?
The InChIKey is UISAZWPXDQKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O17/c37-29(38)19-1-9-23(10-2-19)33(45)49-17-27(52-35(47)25-13-5-21(6-14-25)31(41)42)51-28(53-36(48)26-15-7-22(8-16-26)32(43)44)18-50-34(46)24-11-3-20(4-12-24)30(39)40/h1-16,27-28H,17-18H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid?
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid has a molecular weight of 730.59 g/mol, XLogP of 3.88, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid is sourced from PubChem (CID 22286643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).