4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid

C42H30O24 — CID 101496232

IUPAC4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)OCCC(COC(=O)c2ccc(C(=O)O)cc2C(=O)O)(COC(=O)c2ccc(C(=O)O)cc2C(=O)O)COC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C42H30O24/c43-30(44)18-1-5-22(26(11-18)34(51)52)38(59)63-10-9-42(15-64-39(60)23-6-2-19(31(45)46)12-27(23)35(53)54,16-65-40(61)24-7-3-20(32(47)48)13-28(24)36(55)56)17-66-41(62)25-8-4-21(33(49)50)14-29(25)37(57)58/h1-8,11-14H,9-10,15-17H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKeyQAPDNDVQSPHGLL-UHFFFAOYSA-N
MW918.68 g/mol
LogP3.38
Rot. Bonds21

About 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid

4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid (PubChem CID 101496232) has the molecular formula C42H30O24 and a molecular weight of 918.68 g/mol. Its IUPAC name is 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
PubChem CID101496232
Molecular FormulaC42H30O24
Molecular Weight918.68 g/mol
Exact Mass918.11
IUPAC Name4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)OCCC(COC(=O)c2ccc(C(=O)O)cc2C(=O)O)(COC(=O)c2ccc(C(=O)O)cc2C(=O)O)COC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C42H30O24/c43-30(44)18-1-5-22(26(11-18)34(51)52)38(59)63-10-9-42(15-64-39(60)23-6-2-19(31(45)46)12-27(23)35(53)54,16-65-40(61)24-7-3-20(32(47)48)13-28(24)36(55)56)17-66-41(62)25-8-4-21(33(49)50)14-29(25)37(57)58/h1-8,11-14H,9-10,15-17H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKeyQAPDNDVQSPHGLL-UHFFFAOYSA-N
XLogP3.38
TPSA403.60 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.68
LogP ≤ 53.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139774965
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
4-decoxycarbonylphthalic acid
CID 22757980
4-[1,9-bis(ethenoxy)-5-(3-ethenoxypropyl)nonan-5-yl]oxycarbonylbenzene-1,3-dicarboxylic acid
CID 66897152
2-phenylmethoxycarbonylterephthalic acid
CID 69248635

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid (CID 101496232) is 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)OCCC(COC(=O)c2ccc(C(=O)O)cc2C(=O)O)(COC(=O)c2ccc(C(=O)O)cc2C(=O)O)COC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid?
The InChIKey is QAPDNDVQSPHGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O24/c43-30(44)18-1-5-22(26(11-18)34(51)52)38(59)63-10-9-42(15-64-39(60)23-6-2-19(31(45)46)12-27(23)35(53)54,16-65-40(61)24-7-3-20(32(47)48)13-28(24)36(55)56)17-66-41(62)25-8-4-21(33(49)50)14-29(25)37(57)58/h1-8,11-14H,9-10,15-17H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58).
What are the key properties of 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid?
4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid has a molecular weight of 918.68 g/mol, XLogP of 3.38, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101496232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).