2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione

C26H22O4 — CID 122393317

IUPAC2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCCCCC1=C(CC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H22O4/c1-3-4-9-20-22(26(30)19-13-8-7-12-18(19)24(20)28)14-21-15(2)23(27)16-10-5-6-11-17(16)25(21)29/h5-8,10-13H,3-4,9,14H2,1-2H3
InChIKeyKJLKNGZLYFJUKJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.34
Rot. Bonds5

About 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione

2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 122393317) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
PubChem CID122393317
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCCCCC1=C(CC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H22O4/c1-3-4-9-20-22(26(30)19-13-8-7-12-18(19)24(20)28)14-21-15(2)23(27)16-10-5-6-11-17(16)25(21)29/h5-8,10-13H,3-4,9,14H2,1-2H3
InChIKeyKJLKNGZLYFJUKJ-UHFFFAOYSA-N
XLogP5.34
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibutylinden-1-one
CID 10657817
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-methyl-3-propylinden-1-one
CID 10465047
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
CID 66728219
2-butyl-3-(2,2-dimethylpropanoyl)naphthalene-1,4-dione
CID 151802176
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
CID 166154010
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
CID 53342893
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 166154034

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione (CID 122393317) is 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione is CCCCC1=C(CC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is KJLKNGZLYFJUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-3-4-9-20-22(26(30)19-13-8-7-12-18(19)24(20)28)14-21-15(2)23(27)16-10-5-6-11-17(16)25(21)29/h5-8,10-13H,3-4,9,14H2,1-2H3.
What are the key properties of 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione?
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 398.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 122393317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).