2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid

C54H38O16 — CID 89061436

IUPAC2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid
SMILESCC(CC(OC(=O)c1ccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O)C(CC(C)c1ccccc1)OC(=O)c1ccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C54H38O16/c1-27(29-9-5-3-6-10-29)21-43(67-49(61)35-17-13-31(23-39(35)47(57)58)45(55)33-15-19-37-41(25-33)53(65)69-51(37)63)44(22-28(2)30-11-7-4-8-12-30)68-50(62)36-18-14-32(24-40(36)48(59)60)46(56)34-16-20-38-42(26-34)54(66)70-52(38)64/h3-20,23-28,43-44H,21-22H2,1-2H3,(H,57,58)(H,59,60)
InChIKeyWXXGEWMVSIYIRD-UHFFFAOYSA-N
MW942.88 g/mol
LogP8.30
Rot. Bonds17

About 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid

2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid (PubChem CID 89061436) has the molecular formula C54H38O16 and a molecular weight of 942.88 g/mol. Its IUPAC name is 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid
PubChem CID89061436
Molecular FormulaC54H38O16
Molecular Weight942.88 g/mol
Exact Mass942.22
IUPAC Name2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid
SMILESCC(CC(OC(=O)c1ccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O)C(CC(C)c1ccccc1)OC(=O)c1ccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C54H38O16/c1-27(29-9-5-3-6-10-29)21-43(67-49(61)35-17-13-31(23-39(35)47(57)58)45(55)33-15-19-37-41(25-33)53(65)69-51(37)63)44(22-28(2)30-11-7-4-8-12-30)68-50(62)36-18-14-32(24-40(36)48(59)60)46(56)34-16-20-38-42(26-34)54(66)70-52(38)64/h3-20,23-28,43-44H,21-22H2,1-2H3,(H,57,58)(H,59,60)
InChIKeyWXXGEWMVSIYIRD-UHFFFAOYSA-N
XLogP8.30
TPSA248.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.88
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid with MolForge

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Related Compounds

4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 154993265
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
CID 142574667
[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
CID 70881821
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389
7-(1,3-dioxo-2-benzofuran-5-carbonyl)-4H-isochromene-1,3-dione
CID 163799436
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid?
The IUPAC name of 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid (CID 89061436) is 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid.
What is the SMILES notation for 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid?
The canonical SMILES for 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid is CC(CC(OC(=O)c1ccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O)C(CC(C)c1ccccc1)OC(=O)c1ccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid?
The InChIKey is WXXGEWMVSIYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O16/c1-27(29-9-5-3-6-10-29)21-43(67-49(61)35-17-13-31(23-39(35)47(57)58)45(55)33-15-19-37-41(25-33)53(65)69-51(37)63)44(22-28(2)30-11-7-4-8-12-30)68-50(62)36-18-14-32(24-40(36)48(59)60)46(56)34-16-20-38-42(26-34)54(66)70-52(38)64/h3-20,23-28,43-44H,21-22H2,1-2H3,(H,57,58)(H,59,60).
What are the key properties of 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid?
2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid has a molecular weight of 942.88 g/mol, XLogP of 8.30, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-carboxy-4-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]oxy-2,7-diphenyloctan-4-yl]oxycarbonyl-5-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoic acid is sourced from PubChem (CID 89061436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).