ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate

C18H15F2NO3 — CID 140982256

IUPACethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C18H15F2NO3/c1-2-23-18(22)12-8-6-11(7-9-12)15-10-24-17(21-15)16-13(19)4-3-5-14(16)20/h3-9,15H,2,10H2,1H3
InChIKeyVMTHVLDXJWZJFL-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.66
Rot. Bonds4

About ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate

ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate (PubChem CID 140982256) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate
PubChem CID140982256
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Nameethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C18H15F2NO3/c1-2-23-18(22)12-8-6-11(7-9-12)15-10-24-17(21-15)16-13(19)4-3-5-14(16)20/h3-9,15H,2,10H2,1H3
InChIKeyVMTHVLDXJWZJFL-UHFFFAOYSA-N
XLogP3.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Diphenyl-1,3-oxazol-5(4h)-one
CID 223025
2-(2,6-Difluorophenyl)-4-(4-ethylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334202
(+/-)-Methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592443
(R)-methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592444
methyl 4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 740239
2-(2,6-Difluorophenyl)-4-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 14853217
(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one
CID 10688212
(S)-methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592445
2-(2,6-Difluorophenyl)-4-(4-ethyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole
CID 76334186
4-benzyl-2-(4-fluorophenyl)-4H-1,3-oxazol-5-one
CID 132969724
Methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
CID 134960292
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate (CID 140982256) is ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate is CCOC(=O)c1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate?
The InChIKey is VMTHVLDXJWZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO3/c1-2-23-18(22)12-8-6-11(7-9-12)15-10-24-17(21-15)16-13(19)4-3-5-14(16)20/h3-9,15H,2,10H2,1H3.
What are the key properties of ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate?
ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate has a molecular weight of 331.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate is sourced from PubChem (CID 140982256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).