2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione

C32H30O4 — CID 14434324

IUPAC2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
SMILESCOc1ccc(CC(C(=O)c2ccccc2)C(Cc2ccc(OC)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C32H30O4/c1-35-27-17-13-23(14-18-27)21-29(31(33)25-9-5-3-6-10-25)30(32(34)26-11-7-4-8-12-26)22-24-15-19-28(36-2)20-16-24/h3-20,29-30H,21-22H2,1-2H3
InChIKeyZBNOVYFMRYTVMQ-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.49
Rot. Bonds11

About 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione

2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione (PubChem CID 14434324) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
PubChem CID14434324
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
SMILESCOc1ccc(CC(C(=O)c2ccccc2)C(Cc2ccc(OC)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C32H30O4/c1-35-27-17-13-23(14-18-27)21-29(31(33)25-9-5-3-6-10-25)30(32(34)26-11-7-4-8-12-26)22-24-15-19-28(36-2)20-16-24/h3-20,29-30H,21-22H2,1-2H3
InChIKeyZBNOVYFMRYTVMQ-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
(2S,3S)-3-(4-methoxyphenyl)-2-methyl-1,4-diphenylbutan-1-one
CID 139118862
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
[(1R)-1-dimethoxyphosphoryl-2-(4-methoxyphenyl)ethyl] benzoate
CID 102206576
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione (CID 14434324) is 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione is COc1ccc(CC(C(=O)c2ccccc2)C(Cc2ccc(OC)cc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione?
The InChIKey is ZBNOVYFMRYTVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c1-35-27-17-13-23(14-18-27)21-29(31(33)25-9-5-3-6-10-25)30(32(34)26-11-7-4-8-12-26)22-24-15-19-28(36-2)20-16-24/h3-20,29-30H,21-22H2,1-2H3.
What are the key properties of 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione?
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione has a molecular weight of 478.59 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 14434324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).