benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C19H18FNO4 — CID 46889289

IUPACbenzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1F
InChIInChI=1S/C19H18FNO4/c1-2-23-17-9-8-14(10-15(17)20)18-21-16(12-24-18)19(22)25-11-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyXLZOMIAPGVWRMX-INIZCTEOSA-N
MW343.35 g/mol
LogP3.11
Rot. Bonds6

About benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46889289) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46889289
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Namebenzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1F
InChIInChI=1S/C19H18FNO4/c1-2-23-17-9-8-14(10-15(17)20)18-21-16(12-24-18)19(22)25-11-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1
InChIKeyXLZOMIAPGVWRMX-INIZCTEOSA-N
XLogP3.11
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(pentyloxy)benzylidene]-2-phenyl-1,3-oxazol-5(4H)-one
CID 1729300
benzyl (4S)-2-(4-benzyloxy-3-fluoro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201338
(4Z)-4-(4-ethoxybenzylidene)-2-(2-fluorophenyl)-1,3-oxazol-5(4H)-one
CID 745516
(S)-Benzyl 2-[2-(Benzyloxy)phenyl]-2-oxazoline-4-carboxylate
CID 10178272
(S)-methyl 5-(4-(benzyloxy)phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 59164837
(S)-benzyl 2-(4-methoxyphenyl)-4,5-dihydrooxazole-4-carboxylate
CID 25010970
benzyl (4S)-2-(3-chloro-4-methoxy-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201180
benzyl (4S)-2-(4-propoxyphenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201294
benzyl (4S)-2-(4-isopropoxyphenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201295
benzyl (4S)-2-(4-butoxyphenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201335
benzyl (4R)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46885717
(S)-Methyl 2-[2-(Benzyloxy)phenyl]-2-oxazoline-4-carboxylate
CID 12017185

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46889289) is benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOc1ccc(C2=N[C@H](C(=O)OCc3ccccc3)CO2)cc1F.
What is the InChIKey of benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XLZOMIAPGVWRMX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-2-23-17-9-8-14(10-15(17)20)18-21-16(12-24-18)19(22)25-11-13-6-4-3-5-7-13/h3-10,16H,2,11-12H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46889289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).