2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione

C21H14O5 — CID 51031951

IUPAC2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione
SMILESCC1=C(OC2(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H14O5/c1-11-16(22)12-7-3-4-8-13(12)17(23)18(11)26-21(2)19(24)14-9-5-6-10-15(14)20(21)25/h3-10H,1-2H3
InChIKeyDXQUZSASIDQOJP-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.19
Rot. Bonds2

About 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione

2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione (PubChem CID 51031951) has the molecular formula C21H14O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione
PubChem CID51031951
Molecular FormulaC21H14O5
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Name2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione
SMILESCC1=C(OC2(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H14O5/c1-11-16(22)12-7-3-4-8-13(12)17(23)18(11)26-21(2)19(24)14-9-5-6-10-15(14)20(21)25/h3-10H,1-2H3
InChIKeyDXQUZSASIDQOJP-UHFFFAOYSA-N
XLogP3.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione (CID 51031951) is 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione is CC1=C(OC2(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione?
The InChIKey is DXQUZSASIDQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5/c1-11-16(22)12-7-3-4-8-13(12)17(23)18(11)26-21(2)19(24)14-9-5-6-10-15(14)20(21)25/h3-10H,1-2H3.
What are the key properties of 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione?
2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione has a molecular weight of 346.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-1,3-dioxoinden-2-yl)oxynaphthalene-1,4-dione is sourced from PubChem (CID 51031951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).