1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione

C19H17FO4 — CID 160976408

IUPAC1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione
SMILESCOc1cccc(CC(=O)C(=O)CC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C19H17FO4/c1-12-14(4-3-5-19(12)24-2)10-17(22)18(23)11-16(21)13-6-8-15(20)9-7-13/h3-9H,10-11H2,1-2H3
InChIKeySYXUWJNJOGYHTL-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.10
Rot. Bonds7

About 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione

1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione (PubChem CID 160976408) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione
PubChem CID160976408
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione
SMILESCOc1cccc(CC(=O)C(=O)CC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C19H17FO4/c1-12-14(4-3-5-19(12)24-2)10-17(22)18(23)11-16(21)13-6-8-15(20)9-7-13/h3-9H,10-11H2,1-2H3
InChIKeySYXUWJNJOGYHTL-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-2-methylphenyl)-N,N-dimethylacetamide
CID 121016369
2-(3-methoxy-2-methylphenyl)acetamide
CID 141044512
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2-(2,3-dimethylphenoxy)-1-(4-fluorophenyl)ethanone
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1-(4-fluorophenyl)-3-(2-methoxyphenoxy)propan-1-one
CID 43793632
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
2-(2-fluoro-3-methoxyphenyl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105128433
1-(4-ethylsulfanylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 106847880
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
2-(2-ethylphenoxy)-1-(4-fluorophenyl)ethanone
CID 43412427

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione (CID 160976408) is 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione is COc1cccc(CC(=O)C(=O)CC(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione?
The InChIKey is SYXUWJNJOGYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4/c1-12-14(4-3-5-19(12)24-2)10-17(22)18(23)11-16(21)13-6-8-15(20)9-7-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione?
1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione has a molecular weight of 328.34 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione is sourced from PubChem (CID 160976408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).