ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate

C18H22FNO3 — CID 123977222

IUPACethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
SMILESCC=C(F)c1ccc(C2=NOC(CC(C)C(=O)OCC)C2)cc1
InChIInChI=1S/C18H22FNO3/c1-4-16(19)13-6-8-14(9-7-13)17-11-15(23-20-17)10-12(3)18(21)22-5-2/h4,6-9,12,15H,5,10-11H2,1-3H3
InChIKeyZRQIPHMHRALQEA-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.10
Rot. Bonds6

About ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate

ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate (PubChem CID 123977222) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
PubChem CID123977222
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Nameethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
SMILESCC=C(F)c1ccc(C2=NOC(CC(C)C(=O)OCC)C2)cc1
InChIInChI=1S/C18H22FNO3/c1-4-16(19)13-6-8-14(9-7-13)17-11-15(23-20-17)10-12(3)18(21)22-5-2/h4,6-9,12,15H,5,10-11H2,1-3H3
InChIKeyZRQIPHMHRALQEA-UHFFFAOYSA-N
XLogP4.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
(2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118469278
methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
ethyl 4-[[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
CID 75511031
[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
CID 25231962
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82295766
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate (CID 123977222) is ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate is CC=C(F)c1ccc(C2=NOC(CC(C)C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The InChIKey is ZRQIPHMHRALQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-4-16(19)13-6-8-14(9-7-13)17-11-15(23-20-17)10-12(3)18(21)22-5-2/h4,6-9,12,15H,5,10-11H2,1-3H3.
What are the key properties of ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate has a molecular weight of 319.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 123977222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).