4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid

C18H12O7 — CID 54597552

IUPAC4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)cc2c1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C18H12O7/c1-2-25-18(24)11-7-8(17(22)23)6-10-13(11)15(20)9-4-3-5-12(19)14(9)16(10)21/h3-7,19H,2H2,1H3,(H,22,23)
InChIKeyVHBBNZOLKSMMFC-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.04
Rot. Bonds3

About 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid

4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 54597552) has the molecular formula C18H12O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID54597552
Molecular FormulaC18H12O7
Molecular Weight340.29 g/mol
Exact Mass340.06
IUPAC Name4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)cc2c1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C18H12O7/c1-2-25-18(24)11-7-8(17(22)23)6-10-13(11)15(20)9-4-3-5-12(19)14(9)16(10)21/h3-7,19H,2H2,1H3,(H,22,23)
InChIKeyVHBBNZOLKSMMFC-UHFFFAOYSA-N
XLogP2.04
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
CID 170644964
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate
CID 174519744
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 54597552) is 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid is CCOC(=O)c1cc(C(=O)O)cc2c1C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is VHBBNZOLKSMMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7/c1-2-25-18(24)11-7-8(17(22)23)6-10-13(11)15(20)9-4-3-5-12(19)14(9)16(10)21/h3-7,19H,2H2,1H3,(H,22,23).
What are the key properties of 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 340.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 54597552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).