2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione

C28H26O6 — CID 139785691

IUPAC2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
SMILESCCCOC1=C(C(C)C2=C(OCCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H26O6/c1-4-14-33-27-21(23(29)17-10-6-8-12-19(17)25(27)31)16(3)22-24(30)18-11-7-9-13-20(18)26(32)28(22)34-15-5-2/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyOWISXUBAWMYVBT-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.14
Rot. Bonds8

About 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione

2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione (PubChem CID 139785691) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
PubChem CID139785691
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
SMILESCCCOC1=C(C(C)C2=C(OCCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H26O6/c1-4-14-33-27-21(23(29)17-10-6-8-12-19(17)25(27)31)16(3)22-24(30)18-11-7-9-13-20(18)26(32)28(22)34-15-5-2/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyOWISXUBAWMYVBT-UHFFFAOYSA-N
XLogP5.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione with MolForge

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Related Compounds

2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 139785690
2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965
2-chloro-3-pentoxynaphthalene-1,4-dione
CID 10945787
anthracene-9,10-dione;propane
CID 162068050
5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile
CID 149158683
2,3-bis[2-(2-methoxyethoxy)ethoxy]naphthalene-1,4-dione
CID 132569255
2-methoxy-3-[1-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,3-dimethylpentyl]naphthalene-1,4-dione
CID 139785661
2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
CID 144551857
2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
CID 19872802
2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684
N-methyl-1-[2-(2-propoxyphenyl)phenyl]ethanamine
CID 104660894
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
CID 15174825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione?
The IUPAC name of 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione (CID 139785691) is 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione is CCCOC1=C(C(C)C2=C(OCCC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione?
The InChIKey is OWISXUBAWMYVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c1-4-14-33-27-21(23(29)17-10-6-8-12-19(17)25(27)31)16(3)22-24(30)18-11-7-9-13-20(18)26(32)28(22)34-15-5-2/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione?
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione has a molecular weight of 458.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione is sourced from PubChem (CID 139785691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).