2,3,4-triformylanthracene-1-carboxylic acid

C18H10O5 — CID 87124399

IUPAC2,3,4-triformylanthracene-1-carboxylic acid
SMILESO=Cc1c(C=O)c(C(=O)O)c2cc3ccccc3cc2c1C=O
InChIInChI=1S/C18H10O5/c19-7-14-12-5-10-3-1-2-4-11(10)6-13(12)17(18(22)23)16(9-21)15(14)8-20/h1-9H,(H,22,23)
InChIKeyVXEUOEYXUCFTTA-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.13
Rot. Bonds4

About 2,3,4-triformylanthracene-1-carboxylic acid

2,3,4-triformylanthracene-1-carboxylic acid (PubChem CID 87124399) has the molecular formula C18H10O5 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2,3,4-triformylanthracene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-triformylanthracene-1-carboxylic acid
PubChem CID87124399
Molecular FormulaC18H10O5
Molecular Weight306.27 g/mol
Exact Mass306.05
IUPAC Name2,3,4-triformylanthracene-1-carboxylic acid
SMILESO=Cc1c(C=O)c(C(=O)O)c2cc3ccccc3cc2c1C=O
InChIInChI=1S/C18H10O5/c19-7-14-12-5-10-3-1-2-4-11(10)6-13(12)17(18(22)23)16(9-21)15(14)8-20/h1-9H,(H,22,23)
InChIKeyVXEUOEYXUCFTTA-UHFFFAOYSA-N
XLogP3.13
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triformylanthracene-1-carboxylic acid?
The IUPAC name of 2,3,4-triformylanthracene-1-carboxylic acid (CID 87124399) is 2,3,4-triformylanthracene-1-carboxylic acid.
What is the SMILES notation for 2,3,4-triformylanthracene-1-carboxylic acid?
The canonical SMILES for 2,3,4-triformylanthracene-1-carboxylic acid is O=Cc1c(C=O)c(C(=O)O)c2cc3ccccc3cc2c1C=O.
What is the InChIKey of 2,3,4-triformylanthracene-1-carboxylic acid?
The InChIKey is VXEUOEYXUCFTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O5/c19-7-14-12-5-10-3-1-2-4-11(10)6-13(12)17(18(22)23)16(9-21)15(14)8-20/h1-9H,(H,22,23).
What are the key properties of 2,3,4-triformylanthracene-1-carboxylic acid?
2,3,4-triformylanthracene-1-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triformylanthracene-1-carboxylic acid is sourced from PubChem (CID 87124399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).