(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one

C22H22FNO5 — CID 58354446

IUPAC(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one
SMILESCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1
InChIInChI=1S/C22H22FNO5/c1-14-11-19(24-29-14)21(27)22(2,20(26)12-25)28-13-15-3-5-16(6-4-15)17-7-9-18(23)10-8-17/h3-11,21,25,27H,12-13H2,1-2H3/t21-,22+/m0/s1
InChIKeyUJHLWSXQWXNPCP-FCHUYYIVSA-N
MW399.42 g/mol
LogP3.36
Rot. Bonds8

About (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one

(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one (PubChem CID 58354446) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one
PubChem CID58354446
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one
SMILESCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1
InChIInChI=1S/C22H22FNO5/c1-14-11-19(24-29-14)21(27)22(2,20(26)12-25)28-13-15-3-5-16(6-4-15)17-7-9-18(23)10-8-17/h3-11,21,25,27H,12-13H2,1-2H3/t21-,22+/m0/s1
InChIKeyUJHLWSXQWXNPCP-FCHUYYIVSA-N
XLogP3.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
The IUPAC name of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one (CID 58354446) is (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one.
What is the SMILES notation for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
The canonical SMILES for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one is Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1.
What is the InChIKey of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
The InChIKey is UJHLWSXQWXNPCP-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-14-11-19(24-29-14)21(27)22(2,20(26)12-25)28-13-15-3-5-16(6-4-15)17-7-9-18(23)10-8-17/h3-11,21,25,27H,12-13H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one?
(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one has a molecular weight of 399.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one is sourced from PubChem (CID 58354446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).