1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C19H16FNO5 — CID 75405287

IUPAC1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(OC(=O)C1CC(c2cccc(F)c2)=NO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FNO5/c1-11(12-5-6-16-17(8-12)24-10-23-16)25-19(22)18-9-15(21-26-18)13-3-2-4-14(20)7-13/h2-8,11,18H,9-10H2,1H3
InChIKeyRRWXKOCYLZCWNL-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.35
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 75405287) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID75405287
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(OC(=O)C1CC(c2cccc(F)c2)=NO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FNO5/c1-11(12-5-6-16-17(8-12)24-10-23-16)25-19(22)18-9-15(21-26-18)13-3-2-4-14(20)7-13/h2-8,11,18H,9-10H2,1H3
InChIKeyRRWXKOCYLZCWNL-UHFFFAOYSA-N
XLogP3.35
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 38997214
(5R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 38997216
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 55644842
(5S)-3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94658216
ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398304
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52534801
[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 98366892
(5R)-3-(3-fluorophenyl)-N-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97003106
(5R)-3-(3-fluorophenyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97003107
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
N-(3-chloro-2-fluorophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427461

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 75405287) is 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CC(OC(=O)C1CC(c2cccc(F)c2)=NO1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is RRWXKOCYLZCWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-11(12-5-6-16-17(8-12)24-10-23-16)25-19(22)18-9-15(21-26-18)13-3-2-4-14(20)7-13/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 357.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 75405287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).