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

C30H28O6 — CID 139785685

IUPAC2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
SMILESCCOC1=C(C2CCCCC2C2=C(OCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H28O6/c1-3-35-29-23(25(31)19-13-7-9-15-21(19)27(29)33)17-11-5-6-12-18(17)24-26(32)20-14-8-10-16-22(20)28(34)30(24)36-4-2/h7-10,13-18H,3-6,11-12H2,1-2H3
InChIKeyGRAFOHYHWCGTAB-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.53
Rot. Bonds6

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

2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione (PubChem CID 139785685) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
PubChem CID139785685
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
SMILESCCOC1=C(C2CCCCC2C2=C(OCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H28O6/c1-3-35-29-23(25(31)19-13-7-9-15-21(19)27(29)33)17-11-5-6-12-18(17)24-26(32)20-14-8-10-16-22(20)28(34)30(24)36-4-2/h7-10,13-18H,3-6,11-12H2,1-2H3
InChIKeyGRAFOHYHWCGTAB-UHFFFAOYSA-N
XLogP5.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684
3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one
CID 10488062
2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 14415198
anthracene-9,10-dione;propane
CID 162068050
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
CID 15174825
2-cyclooctyl-3-phenylnaphthalene-1,4-dione
CID 142748986
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
CID 139785691
2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965
2-(2-ethoxyphenyl)cyclohexane-1-carboxylic acid
CID 81008651

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
The IUPAC name of 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione (CID 139785685) is 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
The canonical SMILES for 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione is CCOC1=C(C2CCCCC2C2=C(OCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
The InChIKey is GRAFOHYHWCGTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O6/c1-3-35-29-23(25(31)19-13-7-9-15-21(19)27(29)33)17-11-5-6-12-18(17)24-26(32)20-14-8-10-16-22(20)28(34)30(24)36-4-2/h7-10,13-18H,3-6,11-12H2,1-2H3.
What are the key properties of 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione has a molecular weight of 484.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione is sourced from PubChem (CID 139785685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).