2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione

C34H30O8 — CID 3648673

IUPAC2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H30O8/c1-39-25-13-5-21(6-14-25)31(35)29(32(36)22-7-15-26(40-2)16-8-22)30(33(37)23-9-17-27(41-3)18-10-23)34(38)24-11-19-28(42-4)20-12-24/h5-20,29-30H,1-4H3
InChIKeyFJHNOZQOSCEGNB-UHFFFAOYSA-N
MW566.61 g/mol
LogP5.78
Rot. Bonds13

About 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione

2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione (PubChem CID 3648673) has the molecular formula C34H30O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
PubChem CID3648673
Molecular FormulaC34H30O8
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)C(C(=O)c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H30O8/c1-39-25-13-5-21(6-14-25)31(35)29(32(36)22-7-15-26(40-2)16-8-22)30(33(37)23-9-17-27(41-3)18-10-23)34(38)24-11-19-28(42-4)20-12-24/h5-20,29-30H,1-4H3
InChIKeyFJHNOZQOSCEGNB-UHFFFAOYSA-N
XLogP5.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
(2R)-2-hydroxy-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-one
CID 11424975
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione (CID 3648673) is 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)C(C(=O)c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is FJHNOZQOSCEGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O8/c1-39-25-13-5-21(6-14-25)31(35)29(32(36)22-7-15-26(40-2)16-8-22)30(33(37)23-9-17-27(41-3)18-10-23)34(38)24-11-19-28(42-4)20-12-24/h5-20,29-30H,1-4H3.
What are the key properties of 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione?
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 566.61 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 3648673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).