benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C24H20FNO4 — CID 46201338

IUPACbenzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc(OCc3ccccc3)c(F)c2)=N1
InChIInChI=1S/C24H20FNO4/c25-20-13-19(11-12-22(20)28-14-17-7-3-1-4-8-17)23-26-21(16-29-23)24(27)30-15-18-9-5-2-6-10-18/h1-13,21H,14-16H2/t21-/m0/s1
InChIKeyMOWWWXHIBBIBQF-NRFANRHFSA-N
MW405.43 g/mol
LogP4.29
Rot. Bonds7

About benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201338) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201338
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Namebenzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2ccc(OCc3ccccc3)c(F)c2)=N1
InChIInChI=1S/C24H20FNO4/c25-20-13-19(11-12-22(20)28-14-17-7-3-1-4-8-17)23-26-21(16-29-23)24(27)30-15-18-9-5-2-6-10-18/h1-13,21H,14-16H2/t21-/m0/s1
InChIKeyMOWWWXHIBBIBQF-NRFANRHFSA-N
XLogP4.29
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201175
(4R)-N-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 11013292
benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
2-fluoro-4-[4-(3-fluorophenyl)phenyl]-1-phenylmethoxybenzene
CID 54485852
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
[2-(3-fluoro-4-phenylmethoxyphenyl)-4-pyridinyl]-morpholin-4-ylmethanone
CID 74234077
2-phenylmethoxy-5-(3,4,5-trifluorophenyl)benzoic acid
CID 172650688
5-(3-fluoro-4-phenylmethoxyphenyl)-1H-pyridin-2-one
CID 122200240

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201338) is benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(c2ccc(OCc3ccccc3)c(F)c2)=N1.
What is the InChIKey of benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is MOWWWXHIBBIBQF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20FNO4/c25-20-13-19(11-12-22(20)28-14-17-7-3-1-4-8-17)23-26-21(16-29-23)24(27)30-15-18-9-5-2-6-10-18/h1-13,21H,14-16H2/t21-/m0/s1.
What are the key properties of benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).