ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate

C15H12ClF2NO3 — CID 10663989

IUPACethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)cc(F)c2c1=O
InChIInChI=1S/C15H12ClF2NO3/c1-2-22-15(21)8-6-19(7-3-4-7)13-11(14(8)20)9(17)5-10(18)12(13)16/h5-7H,2-4H2,1H3
InChIKeyKZBYNZVZRQIGAE-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.44
Rot. Bonds3

About ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10663989) has the molecular formula C15H12ClF2NO3 and a molecular weight of 327.71 g/mol. Its IUPAC name is ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID10663989
Molecular FormulaC15H12ClF2NO3
Molecular Weight327.71 g/mol
Exact Mass327.05
IUPAC Nameethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)cc(F)c2c1=O
InChIInChI=1S/C15H12ClF2NO3/c1-2-22-15(21)8-6-19(7-3-4-7)13-11(14(8)20)9(17)5-10(18)12(13)16/h5-7H,2-4H2,1H3
InChIKeyKZBYNZVZRQIGAE-UHFFFAOYSA-N
XLogP3.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate (CID 10663989) is ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)cc(F)c2c1=O.
What is the InChIKey of ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is KZBYNZVZRQIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO3/c1-2-22-15(21)8-6-19(7-3-4-7)13-11(14(8)20)9(17)5-10(18)12(13)16/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 327.71 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10663989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).