ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

C19H15F2NO3 — CID 10521304

IUPACethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C19H15F2NO3/c1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-16(21)15(20)8-13(17)18(14)23/h3-9,11H,2,10H2,1H3
InChIKeyWTGGQVMBZRAYKC-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.50
Rot. Bonds4

About ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10521304) has the molecular formula C19H15F2NO3 and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID10521304
Molecular FormulaC19H15F2NO3
Molecular Weight343.33 g/mol
Exact Mass343.10
IUPAC Nameethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C19H15F2NO3/c1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-16(21)15(20)8-13(17)18(14)23/h3-9,11H,2,10H2,1H3
InChIKeyWTGGQVMBZRAYKC-UHFFFAOYSA-N
XLogP3.50
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 10521304) is ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is WTGGQVMBZRAYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3/c1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-16(21)15(20)8-13(17)18(14)23/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 343.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10521304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).