2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane

C19H18O6 — CID 70538412

IUPAC2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
SMILESCC.CC(C(=O)O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O6.C2H6/c1-7(17(22)23)10-6-11(18)12-13(16(10)21)15(20)9-5-3-2-4-8(9)14(12)19;1-2/h2-7,18,21H,1H3,(H,22,23);1-2H3
InChIKeyAECCQLYGRJJDMV-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.09
Rot. Bonds2

About 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane

2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane (PubChem CID 70538412) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
PubChem CID70538412
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
SMILESCC.CC(C(=O)O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O6.C2H6/c1-7(17(22)23)10-6-11(18)12-13(16(10)21)15(20)9-5-3-2-4-8(9)14(12)19;1-2/h2-7,18,21H,1H3,(H,22,23);1-2H3
InChIKeyAECCQLYGRJJDMV-UHFFFAOYSA-N
XLogP3.09
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
CID 174211187
CID 174211187
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
CID 155468795
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
CID 53241461
2-[2-(1H-imidazol-5-yl)phenyl]propanoic acid
CID 115029533
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane?
The IUPAC name of 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane (CID 70538412) is 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane.
What is the SMILES notation for 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane?
The canonical SMILES for 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane is CC.CC(C(=O)O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane?
The InChIKey is AECCQLYGRJJDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6.C2H6/c1-7(17(22)23)10-6-11(18)12-13(16(10)21)15(20)9-5-3-2-4-8(9)14(12)19;1-2/h2-7,18,21H,1H3,(H,22,23);1-2H3.
What are the key properties of 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane?
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane has a molecular weight of 342.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane is sourced from PubChem (CID 70538412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).