5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde

C19H14O5 — CID 100970608

IUPAC5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde
SMILESC=CCc1ccc2c(c1O)C(=O)c1ccc(C=O)c(OC)c1C2=O
InChIInChI=1S/C19H14O5/c1-3-4-10-5-7-12-14(16(10)21)17(22)13-8-6-11(9-20)19(24-2)15(13)18(12)23/h3,5-9,21H,1,4H2,2H3
InChIKeyXLXXFIHOEZNNNN-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.72
Rot. Bonds4

About 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde

5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde (PubChem CID 100970608) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde
PubChem CID100970608
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde
SMILESC=CCc1ccc2c(c1O)C(=O)c1ccc(C=O)c(OC)c1C2=O
InChIInChI=1S/C19H14O5/c1-3-4-10-5-7-12-14(16(10)21)17(22)13-8-6-11(9-20)19(24-2)15(13)18(12)23/h3,5-9,21H,1,4H2,2H3
InChIKeyXLXXFIHOEZNNNN-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde 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-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620
1-hydroxy-5-prop-2-enoxy-2-prop-2-enylanthracene-9,10-dione
CID 11023639
1,8-dihydroxy-2-prop-2-enylanthracene-9,10-dione
CID 10540687
4-hydroxy-2-methoxy-3-prop-2-enylbenzaldehyde
CID 142702525
2-methoxy-3-methyl-6-prop-2-enylphenol
CID 130034718
3-(4-hydroxy-3-prop-2-enylphenyl)-2-methoxy-5-prop-2-enylbenzaldehyde
CID 56680360
(9,10-dioxo-2-prop-2-enylanthracen-1-yl) 2,2,2-trichloroacetate
CID 89317506
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
CID 162987368
3-hydroxy-4-methoxy-2-prop-2-enoxybenzaldehyde
CID 86025869
1,5-dihydroxy-2-(2-methylprop-1-enyl)-6-(2-methylprop-2-enyl)anthracene-9,10-dione
CID 11078562
2-methoxy-3-methyl-4-prop-2-enylphenol
CID 15607491
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde?
The IUPAC name of 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde (CID 100970608) is 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde is C=CCc1ccc2c(c1O)C(=O)c1ccc(C=O)c(OC)c1C2=O.
What is the InChIKey of 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde?
The InChIKey is XLXXFIHOEZNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5/c1-3-4-10-5-7-12-14(16(10)21)17(22)13-8-6-11(9-20)19(24-2)15(13)18(12)23/h3,5-9,21H,1,4H2,2H3.
What are the key properties of 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde?
5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde has a molecular weight of 322.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-methoxy-9,10-dioxo-6-prop-2-enylanthracene-2-carbaldehyde is sourced from PubChem (CID 100970608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).