1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid

C18H8Cl2O8 — CID 175774322

IUPAC1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2cc3c(Cl)c(C(=O)O)c(C(=O)O)c(Cl)c3cc2cc1C(=O)O
InChIInChI=1S/C18H8Cl2O8/c19-13-7-1-5-3-9(15(21)22)10(16(23)24)4-6(5)2-8(7)14(20)12(18(27)28)11(13)17(25)26/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyHPFLIVITXZGGJM-UHFFFAOYSA-N
MW423.16 g/mol
LogP4.09
Rot. Bonds4

About 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid

1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid (PubChem CID 175774322) has the molecular formula C18H8Cl2O8 and a molecular weight of 423.16 g/mol. Its IUPAC name is 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid
PubChem CID175774322
Molecular FormulaC18H8Cl2O8
Molecular Weight423.16 g/mol
Exact Mass421.96
IUPAC Name1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2cc3c(Cl)c(C(=O)O)c(C(=O)O)c(Cl)c3cc2cc1C(=O)O
InChIInChI=1S/C18H8Cl2O8/c19-13-7-1-5-3-9(15(21)22)10(16(23)24)4-6(5)2-8(7)14(20)12(18(27)28)11(13)17(25)26/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyHPFLIVITXZGGJM-UHFFFAOYSA-N
XLogP4.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.16
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,2,3,6,7-pentacarboxylic acid
CID 101297529
anthracene-1,3,6,7-tetracarboxylic acid
CID 18972239
2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
CID 174715214
anthracene-1,2,3,7-tetracarboxylic acid
CID 57259844
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
bis(3,4,5,6-tetrachlorophthalic acid);zirconium
CID 20995095
bis(3,4,5,6-tetrachlorophthalic acid);hydrate
CID 155487673
phenanthrene-1,2,6,7-tetracarboxylic acid
CID 22259569
1-chloro-3-hydroxynaphthalene-2-carboxylic acid
CID 57137470
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
pyrene-1,2,6,7-tetracarboxylic acid
CID 19093279
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid (CID 175774322) is 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid is O=C(O)c1cc2cc3c(Cl)c(C(=O)O)c(C(=O)O)c(Cl)c3cc2cc1C(=O)O.
What is the InChIKey of 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid?
The InChIKey is HPFLIVITXZGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2O8/c19-13-7-1-5-3-9(15(21)22)10(16(23)24)4-6(5)2-8(7)14(20)12(18(27)28)11(13)17(25)26/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid?
1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid has a molecular weight of 423.16 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloroanthracene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 175774322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).