2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione

C28H26O3 — CID 2293081

IUPAC2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione
SMILESCCCCc1ccc(CC2(CC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H26O3/c1-2-3-9-20-14-16-21(17-15-20)18-28(19-25(29)22-10-5-4-6-11-22)26(30)23-12-7-8-13-24(23)27(28)31/h4-8,10-17H,2-3,9,18-19H2,1H3
InChIKeyVQQGQJKNQAYOFK-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.91
Rot. Bonds8

About 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione

2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione (PubChem CID 2293081) has the molecular formula C28H26O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione.

Molecular Properties

Compound Name2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione
PubChem CID2293081
Molecular FormulaC28H26O3
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Name2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione
SMILESCCCCc1ccc(CC2(CC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H26O3/c1-2-3-9-20-14-16-21(17-15-20)18-28(19-25(29)22-10-5-4-6-11-22)26(30)23-12-7-8-13-24(23)27(28)31/h4-8,10-17H,2-3,9,18-19H2,1H3
InChIKeyVQQGQJKNQAYOFK-UHFFFAOYSA-N
XLogP5.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butylbenzene;carbonic acid
CID 158278492
ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
CID 790489
N-(4-butylphenyl)-5-oxo-5-phenylpentanamide
CID 108796131
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione
CID 3807102
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione?
The IUPAC name of 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione (CID 2293081) is 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione.
What is the SMILES notation for 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione?
The canonical SMILES for 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione is CCCCc1ccc(CC2(CC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione?
The InChIKey is VQQGQJKNQAYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3/c1-2-3-9-20-14-16-21(17-15-20)18-28(19-25(29)22-10-5-4-6-11-22)26(30)23-12-7-8-13-24(23)27(28)31/h4-8,10-17H,2-3,9,18-19H2,1H3.
What are the key properties of 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione?
2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione has a molecular weight of 410.51 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione is sourced from PubChem (CID 2293081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).