ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate

C24H16F2N2O5 — CID 66650248

IUPACethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccc(OC(=O)c3cccnc3)c(F)c2)cc(=O)c2c(F)cccc21
InChIInChI=1S/C24H16F2N2O5/c1-2-32-24(31)28-18-7-3-6-16(25)22(18)20(29)12-19(28)14-8-9-21(17(26)11-14)33-23(30)15-5-4-10-27-13-15/h3-13H,2H2,1H3
InChIKeyQQTVZCHAEVHVSV-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.57
Rot. Bonds4

About ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate

ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate (PubChem CID 66650248) has the molecular formula C24H16F2N2O5 and a molecular weight of 450.40 g/mol. Its IUPAC name is ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate
PubChem CID66650248
Molecular FormulaC24H16F2N2O5
Molecular Weight450.40 g/mol
Exact Mass450.10
IUPAC Nameethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccc(OC(=O)c3cccnc3)c(F)c2)cc(=O)c2c(F)cccc21
InChIInChI=1S/C24H16F2N2O5/c1-2-32-24(31)28-18-7-3-6-16(25)22(18)20(29)12-19(28)14-8-9-21(17(26)11-14)33-23(30)15-5-4-10-27-13-15/h3-13H,2H2,1H3
InChIKeyQQTVZCHAEVHVSV-UHFFFAOYSA-N
XLogP4.57
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate (CID 66650248) is ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate is CCOC(=O)n1c(-c2ccc(OC(=O)c3cccnc3)c(F)c2)cc(=O)c2c(F)cccc21.
What is the InChIKey of ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate?
The InChIKey is QQTVZCHAEVHVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O5/c1-2-32-24(31)28-18-7-3-6-16(25)22(18)20(29)12-19(28)14-8-9-21(17(26)11-14)33-23(30)15-5-4-10-27-13-15/h3-13H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate?
ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate has a molecular weight of 450.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-[3-fluoro-4-(pyridine-3-carbonyloxy)phenyl]-4-oxoquinoline-1-carboxylate is sourced from PubChem (CID 66650248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).