2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid

C37H24O20 — CID 22141610

IUPAC2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid
SMILESO=C(O)CC(c1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)(c1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C37H24O20/c38-26(39)15-36(37(33(50)51,34(52)53)35(54)55,18-3-7-20(8-4-18)56-31(48)16-1-11-22(27(40)41)24(13-16)29(44)45)19-5-9-21(10-6-19)57-32(49)17-2-12-23(28(42)43)25(14-17)30(46)47/h1-14H,15H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,50,51)(H,52,53)(H,54,55)
InChIKeyXDRNBOPTPMCRKH-UHFFFAOYSA-N
MW788.58 g/mol
LogP2.92
Rot. Bonds16

About 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid

2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid (PubChem CID 22141610) has the molecular formula C37H24O20 and a molecular weight of 788.58 g/mol. Its IUPAC name is 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid.

Molecular Properties

Compound Name2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid
PubChem CID22141610
Molecular FormulaC37H24O20
Molecular Weight788.58 g/mol
Exact Mass788.09
IUPAC Name2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid
SMILESO=C(O)CC(c1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)(c1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C37H24O20/c38-26(39)15-36(37(33(50)51,34(52)53)35(54)55,18-3-7-20(8-4-18)56-31(48)16-1-11-22(27(40)41)24(13-16)29(44)45)19-5-9-21(10-6-19)57-32(49)17-2-12-23(28(42)43)25(14-17)30(46)47/h1-14H,15H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,50,51)(H,52,53)(H,54,55)
InChIKeyXDRNBOPTPMCRKH-UHFFFAOYSA-N
XLogP2.92
TPSA351.00 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.58
LogP ≤ 52.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
CID 163623583
2-(hydroxycarbamoyl)-5-phenoxycarbonylbenzoic acid
CID 141047416
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid
CID 59700461
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid
CID 70566597
4-(3,5-dichlorobenzoyl)oxybenzoic acid
CID 54854175

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid?
The IUPAC name of 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid (CID 22141610) is 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid.
What is the SMILES notation for 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid?
The canonical SMILES for 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid is O=C(O)CC(c1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)(c1ccc(OC(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid?
The InChIKey is XDRNBOPTPMCRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24O20/c38-26(39)15-36(37(33(50)51,34(52)53)35(54)55,18-3-7-20(8-4-18)56-31(48)16-1-11-22(27(40)41)24(13-16)29(44)45)19-5-9-21(10-6-19)57-32(49)17-2-12-23(28(42)43)25(14-17)30(46)47/h1-14H,15H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid?
2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid has a molecular weight of 788.58 g/mol, XLogP of 2.92, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(3,4-dicarboxybenzoyl)oxyphenyl]propane-1,1,1,3-tetracarboxylic acid is sourced from PubChem (CID 22141610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).