ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate

C22H17FN2O4 — CID 10453105

IUPACethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3cc(C)no3)ccc2c1=O
InChIInChI=1S/C22H17FN2O4/c1-3-28-22(27)18-12-25(16-7-5-15(23)6-8-16)19-11-14(4-9-17(19)21(18)26)20-10-13(2)24-29-20/h4-12H,3H2,1-2H3
InChIKeyBWJZHHCMPSFVOS-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.27
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate

ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 10453105) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate
PubChem CID10453105
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Nameethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3cc(C)no3)ccc2c1=O
InChIInChI=1S/C22H17FN2O4/c1-3-28-22(27)18-12-25(16-7-5-15(23)6-8-16)19-11-14(4-9-17(19)21(18)26)20-10-13(2)24-29-20/h4-12H,3H2,1-2H3
InChIKeyBWJZHHCMPSFVOS-UHFFFAOYSA-N
XLogP4.27
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate (CID 10453105) is ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3cc(C)no3)ccc2c1=O.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is BWJZHHCMPSFVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4/c1-3-28-22(27)18-12-25(16-7-5-15(23)6-8-16)19-11-14(4-9-17(19)21(18)26)20-10-13(2)24-29-20/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate?
ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-7-(3-methyl-1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10453105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).