2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid

C21H6Cl10O4 — CID 54334724

IUPAC2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C21H6Cl10O4/c22-10-7(11(23)15(27)18(30)14(10)26)4-2-1-3-5(8(20(32)33)21(34)35)6(4)9-12(24)16(28)19(31)17(29)13(9)25/h1-3,8H,(H,32,33)(H,34,35)
InChIKeyTUQLKIISSKCICK-UHFFFAOYSA-N
MW676.80 g/mol
LogP10.81
Rot. Bonds5

About 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid

2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid (PubChem CID 54334724) has the molecular formula C21H6Cl10O4 and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid
PubChem CID54334724
Molecular FormulaC21H6Cl10O4
Molecular Weight676.80 g/mol
Exact Mass671.72
IUPAC Name2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)c1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C21H6Cl10O4/c22-10-7(11(23)15(27)18(30)14(10)26)4-2-1-3-5(8(20(32)33)21(34)35)6(4)9-12(24)16(28)19(31)17(29)13(9)25/h1-3,8H,(H,32,33)(H,34,35)
InChIKeyTUQLKIISSKCICK-UHFFFAOYSA-N
XLogP10.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid?
The IUPAC name of 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid (CID 54334724) is 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid.
What is the SMILES notation for 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid?
The canonical SMILES for 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid is O=C(O)C(C(=O)O)c1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid?
The InChIKey is TUQLKIISSKCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6Cl10O4/c22-10-7(11(23)15(27)18(30)14(10)26)4-2-1-3-5(8(20(32)33)21(34)35)6(4)9-12(24)16(28)19(31)17(29)13(9)25/h1-3,8H,(H,32,33)(H,34,35).
What are the key properties of 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid?
2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid has a molecular weight of 676.80 g/mol, XLogP of 10.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2,3,4,5,6-pentachlorophenyl)phenyl]propanedioic acid is sourced from PubChem (CID 54334724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).