ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate

C24H19ClFNO5 — CID 59486050

IUPACethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H19ClFNO5/c1-2-30-23(28)22-21(15-4-3-5-17(26)14-15)27(24(29)32-22)18-8-12-20(13-9-18)31-19-10-6-16(25)7-11-19/h3-14,21-22H,2H2,1H3/t21-,22-/m0/s1
InChIKeyBWZZFZVOWPJJEF-VXKWHMMOSA-N
MW455.87 g/mol
LogP5.90
Rot. Bonds6

About ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate

ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 59486050) has the molecular formula C24H19ClFNO5 and a molecular weight of 455.87 g/mol. Its IUPAC name is ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID59486050
Molecular FormulaC24H19ClFNO5
Molecular Weight455.87 g/mol
Exact Mass455.09
IUPAC Nameethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H19ClFNO5/c1-2-30-23(28)22-21(15-4-3-5-17(26)14-15)27(24(29)32-22)18-8-12-20(13-9-18)31-19-10-6-16(25)7-11-19/h3-14,21-22H,2H2,1H3/t21-,22-/m0/s1
InChIKeyBWZZFZVOWPJJEF-VXKWHMMOSA-N
XLogP5.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate (CID 59486050) is ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate is CCOC(=O)[C@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is BWZZFZVOWPJJEF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H19ClFNO5/c1-2-30-23(28)22-21(15-4-3-5-17(26)14-15)27(24(29)32-22)18-8-12-20(13-9-18)31-19-10-6-16(25)7-11-19/h3-14,21-22H,2H2,1H3/t21-,22-/m0/s1.
What are the key properties of ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 455.87 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 59486050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).