2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione

C28H24O6 — CID 139785684

IUPAC2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
SMILESCCOC1=C(CC=CCC2=C(OCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24O6/c1-3-33-27-21(23(29)17-11-5-7-13-19(17)25(27)31)15-9-10-16-22-24(30)18-12-6-8-14-20(18)26(32)28(22)34-4-2/h5-14H,3-4,15-16H2,1-2H3
InChIKeyKJFJUBKLZOLFFQ-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.06
Rot. Bonds8

About 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione

2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione (PubChem CID 139785684) has the molecular formula C28H24O6 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
PubChem CID139785684
Molecular FormulaC28H24O6
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
SMILESCCOC1=C(CC=CCC2=C(OCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24O6/c1-3-33-27-21(23(29)17-11-5-7-13-19(17)25(27)31)15-9-10-16-22-24(30)18-12-6-8-14-20(18)26(32)28(22)34-4-2/h5-14H,3-4,15-16H2,1-2H3
InChIKeyKJFJUBKLZOLFFQ-UHFFFAOYSA-N
XLogP5.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 14415198
2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785695
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785685
anthracene-9,10-dione;propane
CID 162068050
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
CID 15174825
1,2-diethoxyanthracene-9,10-dione
CID 71414980
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
CID 57374859
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
CID 139785691
2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
CID 19872802
2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione (CID 139785684) is 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione is CCOC1=C(CC=CCC2=C(OCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
The InChIKey is KJFJUBKLZOLFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O6/c1-3-33-27-21(23(29)17-11-5-7-13-19(17)25(27)31)15-9-10-16-22-24(30)18-12-6-8-14-20(18)26(32)28(22)34-4-2/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione has a molecular weight of 456.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 139785684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).