(5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one

C21H19FO3 — CID 86277999

IUPAC(5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one
SMILESCC(=O)C[C@H](c1cccc(F)c1)[C@]1(c2ccc(C)cc2)C=CC(=O)O1
InChIInChI=1S/C21H19FO3/c1-14-6-8-17(9-7-14)21(11-10-20(24)25-21)19(12-15(2)23)16-4-3-5-18(22)13-16/h3-11,13,19H,12H2,1-2H3/t19-,21-/m1/s1
InChIKeyMRBINFHATWOWEH-TZIWHRDSSA-N
MW338.38 g/mol
LogP4.21
Rot. Bonds5

About (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one

(5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one (PubChem CID 86277999) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one
PubChem CID86277999
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name(5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one
SMILESCC(=O)C[C@H](c1cccc(F)c1)[C@]1(c2ccc(C)cc2)C=CC(=O)O1
InChIInChI=1S/C21H19FO3/c1-14-6-8-17(9-7-14)21(11-10-20(24)25-21)19(12-15(2)23)16-4-3-5-18(22)13-16/h3-11,13,19H,12H2,1-2H3/t19-,21-/m1/s1
InChIKeyMRBINFHATWOWEH-TZIWHRDSSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Methyl 4-biphenylcarboxylate
CID 69757
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Benzoic acid, 4-benzoyl-, methyl ester
CID 349620
4-hydroxy-2-phenyl-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 54691100
4,4'-Dimethylenebis(methyl benzoate)
CID 590963
2-ethyl-4-hydroxy-2-phenyl-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54691000
4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 20826014
4-(2-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 118721967
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one
CID 122662616
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-ethylphenyl)-2H-furan-5-one
CID 122662641

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one (CID 86277999) is (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one is CC(=O)C[C@H](c1cccc(F)c1)[C@]1(c2ccc(C)cc2)C=CC(=O)O1.
What is the InChIKey of (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one?
The InChIKey is MRBINFHATWOWEH-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H19FO3/c1-14-6-8-17(9-7-14)21(11-10-20(24)25-21)19(12-15(2)23)16-4-3-5-18(22)13-16/h3-11,13,19H,12H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one?
(5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one has a molecular weight of 338.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 86277999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).