2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione

C28H26O3 — CID 3807102

IUPAC2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione
SMILESCCCc1ccc(C(=O)CC(c2ccccc2)C2(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H26O3/c1-3-9-19-14-16-21(17-15-19)25(29)18-24(20-10-5-4-6-11-20)28(2)26(30)22-12-7-8-13-23(22)27(28)31/h4-8,10-17,24H,3,9,18H2,1-2H3
InChIKeyKYPLTYRYYQYRGJ-UHFFFAOYSA-N
MW410.51 g/mol
LogP6.08
Rot. Bonds7

About 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione

2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione (PubChem CID 3807102) has the molecular formula C28H26O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione
PubChem CID3807102
Molecular FormulaC28H26O3
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Name2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione
SMILESCCCc1ccc(C(=O)CC(c2ccccc2)C2(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H26O3/c1-3-9-19-14-16-21(17-15-19)25(29)18-24(20-10-5-4-6-11-20)28(2)26(30)22-12-7-8-13-23(22)27(28)31/h4-8,10-17,24H,3,9,18H2,1-2H3
InChIKeyKYPLTYRYYQYRGJ-UHFFFAOYSA-N
XLogP6.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 56.08
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

2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione
CID 2293081
2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 30619127
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227188
ethane;4-propylbenzoic acid
CID 91047964
2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 43218640
2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione
CID 171979569
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
phenyl-[4-[6-(4-propylphenyl)-3-pyridinyl]phenyl]methanone
CID 59538560
2-(2-fluorophenyl)-1-(4-propylphenyl)ethanone
CID 43338005
4-oxo-N-phenyl-4-(4-propylphenyl)butanamide
CID 9341017

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione?
The IUPAC name of 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione (CID 3807102) is 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione.
What is the SMILES notation for 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione?
The canonical SMILES for 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione is CCCc1ccc(C(=O)CC(c2ccccc2)C2(C)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione?
The InChIKey is KYPLTYRYYQYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3/c1-3-9-19-14-16-21(17-15-19)25(29)18-24(20-10-5-4-6-11-20)28(2)26(30)22-12-7-8-13-23(22)27(28)31/h4-8,10-17,24H,3,9,18H2,1-2H3.
What are the key properties of 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione?
2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione has a molecular weight of 410.51 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione is sourced from PubChem (CID 3807102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).