2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione

C18H18O3 — CID 102585480

IUPAC2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
SMILESCCC(C(=O)c1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H18O3/c1-3-16(17(19)13-7-5-4-6-8-13)18(20)14-9-11-15(21-2)12-10-14/h4-12,16H,3H2,1-2H3
InChIKeyQWGHIZGOOCHMJI-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.79
Rot. Bonds6

About 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione

2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione (PubChem CID 102585480) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
PubChem CID102585480
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
SMILESCCC(C(=O)c1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H18O3/c1-3-16(17(19)13-7-5-4-6-8-13)18(20)14-9-11-15(21-2)12-10-14/h4-12,16H,3H2,1-2H3
InChIKeyQWGHIZGOOCHMJI-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone
CID 70504517
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
CID 124640163
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
2-ethyl-3-methoxy-1,4-diphenylbutane-1,4-dione
CID 173016396
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione (CID 102585480) is 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione is CCC(C(=O)c1ccccc1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione?
The InChIKey is QWGHIZGOOCHMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-16(17(19)13-7-5-4-6-8-13)18(20)14-9-11-15(21-2)12-10-14/h4-12,16H,3H2,1-2H3.
What are the key properties of 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione?
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione has a molecular weight of 282.34 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 102585480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).