1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione

C17H16O4 — CID 91159329

IUPAC1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
SMILESCOc1cc(OC)cc(C(=O)CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O4/c1-20-14-8-13(9-15(10-14)21-2)17(19)11-16(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyLPXDKGHNWOOEHH-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.16
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione

1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione (PubChem CID 91159329) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
PubChem CID91159329
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
SMILESCOc1cc(OC)cc(C(=O)CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O4/c1-20-14-8-13(9-15(10-14)21-2)17(19)11-16(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyLPXDKGHNWOOEHH-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.16
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

2-anilino-1-(3,5-dimethoxyphenyl)ethanone
CID 116555372
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]benzoic acid
CID 10756617
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 129319908
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
N-(3,5-dimethoxyphenyl)-4-(3-methoxyphenyl)-2,4-dioxobutanamide
CID 153346507
methyl 2,4-dimethoxy-6-phenacylbenzoate
CID 10358262
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione (CID 91159329) is 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione is COc1cc(OC)cc(C(=O)CC(=O)c2ccccc2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione?
The InChIKey is LPXDKGHNWOOEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-14-8-13(9-15(10-14)21-2)17(19)11-16(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione?
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 91159329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).