1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione

C18H18O3 — CID 18428766

IUPAC1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3/c1-3-21-16-10-8-15(9-11-16)18(20)12-17(19)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyXTQROFFXCOMTFX-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione

1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione (PubChem CID 18428766) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
PubChem CID18428766
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3/c1-3-21-16-10-8-15(9-11-16)18(20)12-17(19)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyXTQROFFXCOMTFX-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-one
CID 3072558
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
N-[2-(4-ethoxyphenoxy)phenyl]-4-methylbenzamide
CID 7925397
1-(3-bromo-4,6-diethoxy-2-hydroxyphenyl)-3-(4-ethoxyphenyl)propane-1,3-dione
CID 4065202
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
N-[2-(4-ethoxyphenyl)-2-oxoethyl]propanamide
CID 94262497

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione (CID 18428766) is 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione is CCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione?
The InChIKey is XTQROFFXCOMTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-21-16-10-8-15(9-11-16)18(20)12-17(19)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione?
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione has a molecular weight of 282.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 18428766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).