2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione

C18H18O4 — CID 102159626

IUPAC2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
SMILESCOc1ccc(OC)c(C(C(C)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-12(19)17(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-16(15)22-3/h4-11,17H,1-3H3
InChIKeyAWZRBHNWWOIFLY-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.26
Rot. Bonds6

About 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione

2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione (PubChem CID 102159626) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
PubChem CID102159626
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
SMILESCOc1ccc(OC)c(C(C(C)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-12(19)17(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-16(15)22-3/h4-11,17H,1-3H3
InChIKeyAWZRBHNWWOIFLY-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.26
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

3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
2-(1,3-dioxo-1-phenylbutan-2-yl)-5-methoxybenzenesulfonyl chloride
CID 174461899
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
2-(2-bromo-5-methoxyphenyl)-2-hydroxy-1-phenylethanone
CID 150726546
2-(2-acetyl-5-methoxyphenoxy)-2-fluoro-1-phenylethanone
CID 162404401
benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
CID 18370526
8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one
CID 57027848
2-[2-amino-2-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 61327016
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
2-[chloro(phenyl)methyl]-1,4-dimethoxybenzene
CID 61083516
1-phenyl-2,2-bis(2,4,5-trimethoxyphenyl)ethanone
CID 102130083
1-phenyl-2-(2,4,5-trimethoxyphenyl)propan-1-one
CID 69180019

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione (CID 102159626) is 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione is COc1ccc(OC)c(C(C(C)=O)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione?
The InChIKey is AWZRBHNWWOIFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(19)17(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-16(15)22-3/h4-11,17H,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione?
2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione has a molecular weight of 298.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione is sourced from PubChem (CID 102159626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).