2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione

C24H18O7 — CID 163039696

IUPAC2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
SMILESCCOC1=CC(=O)c2c(c(O)cc(C)c2-c2c(C)cc3c(c2O)C(=O)C=CC3=O)C1=O
InChIInChI=1S/C24H18O7/c1-4-31-17-9-16(28)21-18(11(3)8-15(27)22(21)23(17)29)19-10(2)7-12-13(25)5-6-14(26)20(12)24(19)30/h5-9,27,30H,4H2,1-3H3
InChIKeyUTGDBQPSKXMONL-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.62
Rot. Bonds3

About 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione

2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione (PubChem CID 163039696) has the molecular formula C24H18O7 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
PubChem CID163039696
Molecular FormulaC24H18O7
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
SMILESCCOC1=CC(=O)c2c(c(O)cc(C)c2-c2c(C)cc3c(c2O)C(=O)C=CC3=O)C1=O
InChIInChI=1S/C24H18O7/c1-4-31-17-9-16(28)21-18(11(3)8-15(27)22(21)23(17)29)19-10(2)7-12-13(25)5-6-14(26)20(12)24(19)30/h5-9,27,30H,4H2,1-3H3
InChIKeyUTGDBQPSKXMONL-UHFFFAOYSA-N
XLogP3.62
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The IUPAC name of 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione (CID 163039696) is 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione is CCOC1=CC(=O)c2c(c(O)cc(C)c2-c2c(C)cc3c(c2O)C(=O)C=CC3=O)C1=O.
What is the InChIKey of 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The InChIKey is UTGDBQPSKXMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O7/c1-4-31-17-9-16(28)21-18(11(3)8-15(27)22(21)23(17)29)19-10(2)7-12-13(25)5-6-14(26)20(12)24(19)30/h5-9,27,30H,4H2,1-3H3.
What are the key properties of 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione has a molecular weight of 418.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 163039696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).