4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione

C25H26O3 — CID 132941130

IUPAC4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
SMILESCCCCc1ccc(-c2c(-c3ccc(CCCC)cc3)c(=O)c(=O)c2=O)cc1
InChIInChI=1S/C25H26O3/c1-3-5-7-17-9-13-19(14-10-17)21-22(24(27)25(28)23(21)26)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3
InChIKeyHYJYRKMLUOIWDQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.66
Rot. Bonds8

About 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione

4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione (PubChem CID 132941130) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione.

Molecular Properties

Compound Name4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
PubChem CID132941130
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
SMILESCCCCc1ccc(-c2c(-c3ccc(CCCC)cc3)c(=O)c(=O)c2=O)cc1
InChIInChI=1S/C25H26O3/c1-3-5-7-17-9-13-19(14-10-17)21-22(24(27)25(28)23(21)26)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3
InChIKeyHYJYRKMLUOIWDQ-UHFFFAOYSA-N
XLogP4.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 82484428
1-butyl-4-(4-chlorophenyl)benzene
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1-butyl-4-phenylbenzene;ethane
CID 143743409
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran
CID 101479929
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-dipropylbenzene
CID 15525159
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
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CID 69347655

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione?
The IUPAC name of 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione (CID 132941130) is 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione.
What is the SMILES notation for 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione?
The canonical SMILES for 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione is CCCCc1ccc(-c2c(-c3ccc(CCCC)cc3)c(=O)c(=O)c2=O)cc1.
What is the InChIKey of 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione?
The InChIKey is HYJYRKMLUOIWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-3-5-7-17-9-13-19(14-10-17)21-22(24(27)25(28)23(21)26)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3.
What are the key properties of 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione?
4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione has a molecular weight of 374.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione is sourced from PubChem (CID 132941130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).