ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate

C22H16F2N2O5 — CID 22369284

IUPACethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccon2)c2cc(F)c(F)c(OCc3ccccc3)c2c1=O
InChIInChI=1S/C22H16F2N2O5/c1-2-29-22(28)14-11-26(17-8-9-31-25-17)16-10-15(23)19(24)21(18(16)20(14)27)30-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyOTCSBSBEPUIZDZ-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.01
Rot. Bonds6

About ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate

ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate (PubChem CID 22369284) has the molecular formula C22H16F2N2O5 and a molecular weight of 426.38 g/mol. Its IUPAC name is ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
PubChem CID22369284
Molecular FormulaC22H16F2N2O5
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Nameethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccon2)c2cc(F)c(F)c(OCc3ccccc3)c2c1=O
InChIInChI=1S/C22H16F2N2O5/c1-2-29-22(28)14-11-26(17-8-9-31-25-17)16-10-15(23)19(24)21(18(16)20(14)27)30-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyOTCSBSBEPUIZDZ-UHFFFAOYSA-N
XLogP4.01
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate (CID 22369284) is ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccon2)c2cc(F)c(F)c(OCc3ccccc3)c2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is OTCSBSBEPUIZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O5/c1-2-29-22(28)14-11-26(17-8-9-31-25-17)16-10-15(23)19(24)21(18(16)20(14)27)30-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate?
ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 426.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 22369284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).