3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione

C38H38O5 — CID 67265752

IUPAC3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)C(C(=O)c2ccccc2)C(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C38H38O5/c1-24(2)25-12-14-27(15-13-25)35(40)32(34(39)26-10-8-7-9-11-26)33(37(42)29-18-22-31(43-6)23-19-29)36(41)28-16-20-30(21-17-28)38(3,4)5/h7-24,32-33H,1-6H3
InChIKeyZEYHPNPRPMSWEU-UHFFFAOYSA-N
MW574.72 g/mol
LogP8.18
Rot. Bonds11

About 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione

3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione (PubChem CID 67265752) has the molecular formula C38H38O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
PubChem CID67265752
Molecular FormulaC38H38O5
Molecular Weight574.72 g/mol
Exact Mass574.27
IUPAC Name3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)C(C(=O)c2ccccc2)C(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C38H38O5/c1-24(2)25-12-14-27(15-13-25)35(40)32(34(39)26-10-8-7-9-11-26)33(37(42)29-18-22-31(43-6)23-19-29)36(41)28-16-20-30(21-17-28)38(3,4)5/h7-24,32-33H,1-6H3
InChIKeyZEYHPNPRPMSWEU-UHFFFAOYSA-N
XLogP8.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 175128821
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855511
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione?
The IUPAC name of 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione (CID 67265752) is 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione.
What is the SMILES notation for 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione?
The canonical SMILES for 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione is COc1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)C(C(=O)c2ccccc2)C(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione?
The InChIKey is ZEYHPNPRPMSWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O5/c1-24(2)25-12-14-27(15-13-25)35(40)32(34(39)26-10-8-7-9-11-26)33(37(42)29-18-22-31(43-6)23-19-29)36(41)28-16-20-30(21-17-28)38(3,4)5/h7-24,32-33H,1-6H3.
What are the key properties of 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione?
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione has a molecular weight of 574.72 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione is sourced from PubChem (CID 67265752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).