2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione

C30H24O4 — CID 122221336

IUPAC2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H24O4/c1-34-25-19-17-24(18-20-25)30(33)27(29(32)23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)28(31)22-13-7-3-8-14-22/h2-20,26-27H,1H3
InChIKeyNWRKDKMSGOXGMJ-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.04
Rot. Bonds9

About 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione

2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione (PubChem CID 122221336) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
PubChem CID122221336
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H24O4/c1-34-25-19-17-24(18-20-25)30(33)27(29(32)23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)28(31)22-13-7-3-8-14-22/h2-20,26-27H,1H3
InChIKeyNWRKDKMSGOXGMJ-UHFFFAOYSA-N
XLogP6.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
CID 101477479
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
3-benzoyl-1-(4-tert-butylphenyl)-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)butane-1,4-dione
CID 67265752
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione (CID 122221336) is 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione is COc1ccc(C(=O)C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione?
The InChIKey is NWRKDKMSGOXGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4/c1-34-25-19-17-24(18-20-25)30(33)27(29(32)23-15-9-4-10-16-23)26(21-11-5-2-6-12-21)28(31)22-13-7-3-8-14-22/h2-20,26-27H,1H3.
What are the key properties of 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione?
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione has a molecular weight of 448.52 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 122221336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).