3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione

C24H18O4 — CID 59053380

IUPAC3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C2=C(C)C(=O)c3ccc(C)cc3C2=O)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C24H18O4/c1-11-5-7-15-17(9-11)23(27)19(13(3)21(15)25)20-14(4)22(26)16-8-6-12(2)10-18(16)24(20)28/h5-10H,1-4H3
InChIKeyVDGMCXIYRLWMDY-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.39
Rot. Bonds1

About 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione

3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione (PubChem CID 59053380) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
PubChem CID59053380
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C2=C(C)C(=O)c3ccc(C)cc3C2=O)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C24H18O4/c1-11-5-7-15-17(9-11)23(27)19(13(3)21(15)25)20-14(4)22(26)16-8-6-12(2)10-18(16)24(20)28/h5-10H,1-4H3
InChIKeyVDGMCXIYRLWMDY-UHFFFAOYSA-N
XLogP4.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione?
The IUPAC name of 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione (CID 59053380) is 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione.
What is the SMILES notation for 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione?
The canonical SMILES for 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione is CC1=C(C2=C(C)C(=O)c3ccc(C)cc3C2=O)C(=O)c2cc(C)ccc2C1=O.
What is the InChIKey of 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione?
The InChIKey is VDGMCXIYRLWMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4/c1-11-5-7-15-17(9-11)23(27)19(13(3)21(15)25)20-14(4)22(26)16-8-6-12(2)10-18(16)24(20)28/h5-10H,1-4H3.
What are the key properties of 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione?
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione has a molecular weight of 370.40 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione is sourced from PubChem (CID 59053380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).