5-chloro-2-dodecylnaphthalene-1,4-dione

C22H29ClO2 — CID 21325244

IUPAC5-chloro-2-dodecylnaphthalene-1,4-dione
SMILESCCCCCCCCCCCCC1=CC(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C22H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-13-17-16-20(24)21-18(22(17)25)14-12-15-19(21)23/h12,14-16H,2-11,13H2,1H3
InChIKeyNUOYGTRUIANQLW-UHFFFAOYSA-N
MW360.93 g/mol
LogP6.96
Rot. Bonds11

About 5-chloro-2-dodecylnaphthalene-1,4-dione

5-chloro-2-dodecylnaphthalene-1,4-dione (PubChem CID 21325244) has the molecular formula C22H29ClO2 and a molecular weight of 360.93 g/mol. Its IUPAC name is 5-chloro-2-dodecylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-chloro-2-dodecylnaphthalene-1,4-dione
PubChem CID21325244
Molecular FormulaC22H29ClO2
Molecular Weight360.93 g/mol
Exact Mass360.19
IUPAC Name5-chloro-2-dodecylnaphthalene-1,4-dione
SMILESCCCCCCCCCCCCC1=CC(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C22H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-13-17-16-20(24)21-18(22(17)25)14-12-15-19(21)23/h12,14-16H,2-11,13H2,1H3
InChIKeyNUOYGTRUIANQLW-UHFFFAOYSA-N
XLogP6.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
3-chloro-2-methyl-5-tridecylcyclohexa-2,5-diene-1,4-dione
CID 14066044
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
4-pentyl-1-sulfanylidenenaphthalen-2-one
CID 87737171
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-dodecylnaphthalene-1,4-dione?
The IUPAC name of 5-chloro-2-dodecylnaphthalene-1,4-dione (CID 21325244) is 5-chloro-2-dodecylnaphthalene-1,4-dione.
What is the SMILES notation for 5-chloro-2-dodecylnaphthalene-1,4-dione?
The canonical SMILES for 5-chloro-2-dodecylnaphthalene-1,4-dione is CCCCCCCCCCCCC1=CC(=O)c2c(Cl)cccc2C1=O.
What is the InChIKey of 5-chloro-2-dodecylnaphthalene-1,4-dione?
The InChIKey is NUOYGTRUIANQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-13-17-16-20(24)21-18(22(17)25)14-12-15-19(21)23/h12,14-16H,2-11,13H2,1H3.
What are the key properties of 5-chloro-2-dodecylnaphthalene-1,4-dione?
5-chloro-2-dodecylnaphthalene-1,4-dione has a molecular weight of 360.93 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-dodecylnaphthalene-1,4-dione is sourced from PubChem (CID 21325244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).