5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione

C21H19ClFNO3 — CID 143998791

IUPAC5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)C2CN(C)OC2C1=O
InChIInChI=1S/C21H19ClFNO3/c1-3-11-4-5-12(13-6-7-16(22)17(23)9-13)8-14(11)18-19(25)15-10-24(2)27-21(15)20(18)26/h4-9,15,18,21H,3,10H2,1-2H3
InChIKeyACGIQSNPPLGQFC-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.81
Rot. Bonds3

About 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione

5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione (PubChem CID 143998791) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione
PubChem CID143998791
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)C2CN(C)OC2C1=O
InChIInChI=1S/C21H19ClFNO3/c1-3-11-4-5-12(13-6-7-16(22)17(23)9-13)8-14(11)18-19(25)15-10-24(2)27-21(15)20(18)26/h4-9,15,18,21H,3,10H2,1-2H3
InChIKeyACGIQSNPPLGQFC-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.81
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

(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 90967200
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91574456
(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123959064
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90911567
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione (CID 143998791) is 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione is CCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)C2CN(C)OC2C1=O.
What is the InChIKey of 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione?
The InChIKey is ACGIQSNPPLGQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-3-11-4-5-12(13-6-7-16(22)17(23)9-13)8-14(11)18-19(25)15-10-24(2)27-21(15)20(18)26/h4-9,15,18,21H,3,10H2,1-2H3.
What are the key properties of 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione?
5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione has a molecular weight of 387.84 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 143998791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).