2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid

C19H16Cl4O3 — CID 2803443

IUPAC2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid
SMILESCc1c(C)c(C)c(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c(C)c1C
InChIInChI=1S/C19H16Cl4O3/c1-6-7(2)9(4)11(10(5)8(6)3)18(24)12-13(19(25)26)15(21)17(23)16(22)14(12)20/h1-5H3,(H,25,26)
InChIKeyXQYVIEBSODPMCH-UHFFFAOYSA-N
MW434.15 g/mol
LogP6.77
Rot. Bonds3

About 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid

2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid (PubChem CID 2803443) has the molecular formula C19H16Cl4O3 and a molecular weight of 434.15 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid
PubChem CID2803443
Molecular FormulaC19H16Cl4O3
Molecular Weight434.15 g/mol
Exact Mass431.99
IUPAC Name2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid
SMILESCc1c(C)c(C)c(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c(C)c1C
InChIInChI=1S/C19H16Cl4O3/c1-6-7(2)9(4)11(10(5)8(6)3)18(24)12-13(19(25)26)15(21)17(23)16(22)14(12)20/h1-5H3,(H,25,26)
InChIKeyXQYVIEBSODPMCH-UHFFFAOYSA-N
XLogP6.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.15
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid (CID 2803443) is 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid is Cc1c(C)c(C)c(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c(C)c1C.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid?
The InChIKey is XQYVIEBSODPMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4O3/c1-6-7(2)9(4)11(10(5)8(6)3)18(24)12-13(19(25)26)15(21)17(23)16(22)14(12)20/h1-5H3,(H,25,26).
What are the key properties of 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid?
2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid has a molecular weight of 434.15 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid is sourced from PubChem (CID 2803443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).