5-chloro-2,3-dipentoxynaphthalene-1,4-dione

C20H25ClO4 — CID 23038590

IUPAC5-chloro-2,3-dipentoxynaphthalene-1,4-dione
SMILESCCCCCOC1=C(OCCCCC)C(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C20H25ClO4/c1-3-5-7-12-24-19-17(22)14-10-9-11-15(21)16(14)18(23)20(19)25-13-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3
InChIKeyYCQXVXVCTWETDZ-UHFFFAOYSA-N
MW364.87 g/mol
LogP5.34
Rot. Bonds10

About 5-chloro-2,3-dipentoxynaphthalene-1,4-dione

5-chloro-2,3-dipentoxynaphthalene-1,4-dione (PubChem CID 23038590) has the molecular formula C20H25ClO4 and a molecular weight of 364.87 g/mol. Its IUPAC name is 5-chloro-2,3-dipentoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-chloro-2,3-dipentoxynaphthalene-1,4-dione
PubChem CID23038590
Molecular FormulaC20H25ClO4
Molecular Weight364.87 g/mol
Exact Mass364.14
IUPAC Name5-chloro-2,3-dipentoxynaphthalene-1,4-dione
SMILESCCCCCOC1=C(OCCCCC)C(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C20H25ClO4/c1-3-5-7-12-24-19-17(22)14-10-9-11-15(21)16(14)18(23)20(19)25-13-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3
InChIKeyYCQXVXVCTWETDZ-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-pentoxynaphthalene-1,4-dione
CID 10945787
2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
5-chloro-2-ethoxynaphthalene-1,4-dione
CID 19909044
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
CID 100986131
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
1,3-dibromo-2-hexoxybenzene
CID 101293505
3-chloro-2-heptoxybenzoic acid
CID 112611877

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dipentoxynaphthalene-1,4-dione?
The IUPAC name of 5-chloro-2,3-dipentoxynaphthalene-1,4-dione (CID 23038590) is 5-chloro-2,3-dipentoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-chloro-2,3-dipentoxynaphthalene-1,4-dione?
The canonical SMILES for 5-chloro-2,3-dipentoxynaphthalene-1,4-dione is CCCCCOC1=C(OCCCCC)C(=O)c2c(Cl)cccc2C1=O.
What is the InChIKey of 5-chloro-2,3-dipentoxynaphthalene-1,4-dione?
The InChIKey is YCQXVXVCTWETDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO4/c1-3-5-7-12-24-19-17(22)14-10-9-11-15(21)16(14)18(23)20(19)25-13-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3.
What are the key properties of 5-chloro-2,3-dipentoxynaphthalene-1,4-dione?
5-chloro-2,3-dipentoxynaphthalene-1,4-dione has a molecular weight of 364.87 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dipentoxynaphthalene-1,4-dione is sourced from PubChem (CID 23038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).