2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid

C26H10Cl4O14 — CID 88643207

IUPAC2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)OC(=O)c2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C26H10Cl4O14/c27-15-13(25(41)43-23(39)11-5-7(19(31)32)1-3-9(11)21(35)36)14(16(28)18(30)17(15)29)26(42)44-24(40)12-6-8(20(33)34)2-4-10(12)22(37)38/h1-6H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyYOYZXMXHOBOPOH-UHFFFAOYSA-N
MW688.16 g/mol
LogP5.09
Rot. Bonds8

About 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid

2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid (PubChem CID 88643207) has the molecular formula C26H10Cl4O14 and a molecular weight of 688.16 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid.

Molecular Properties

Compound Name2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid
PubChem CID88643207
Molecular FormulaC26H10Cl4O14
Molecular Weight688.16 g/mol
Exact Mass685.88
IUPAC Name2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)OC(=O)c2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C26H10Cl4O14/c27-15-13(25(41)43-23(39)11-5-7(19(31)32)1-3-9(11)21(35)36)14(16(28)18(30)17(15)29)26(42)44-24(40)12-6-8(20(33)34)2-4-10(12)22(37)38/h1-6H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyYOYZXMXHOBOPOH-UHFFFAOYSA-N
XLogP5.09
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.16
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid?
The IUPAC name of 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid (CID 88643207) is 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid.
What is the SMILES notation for 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid?
The canonical SMILES for 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)OC(=O)c2cc(C(=O)O)ccc2C(=O)O)c1.
What is the InChIKey of 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid?
The InChIKey is YOYZXMXHOBOPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10Cl4O14/c27-15-13(25(41)43-23(39)11-5-7(19(31)32)1-3-9(11)21(35)36)14(16(28)18(30)17(15)29)26(42)44-24(40)12-6-8(20(33)34)2-4-10(12)22(37)38/h1-6H,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid?
2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid has a molecular weight of 688.16 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid is sourced from PubChem (CID 88643207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).