ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate

C18H19BrFNO5 — CID 177188490

IUPACethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)COc1nc2c(F)cc(Br)cc2c(CC)c1C(=O)OCC
InChIInChI=1S/C18H19BrFNO5/c1-4-11-12-7-10(19)8-13(20)16(12)21-17(15(11)18(23)25-6-3)26-9-14(22)24-5-2/h7-8H,4-6,9H2,1-3H3
InChIKeyBZNNWMSWELVFNI-UHFFFAOYSA-N
MW428.25 g/mol
LogP3.82
Rot. Bonds7

About ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate

ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate (PubChem CID 177188490) has the molecular formula C18H19BrFNO5 and a molecular weight of 428.25 g/mol. Its IUPAC name is ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate
PubChem CID177188490
Molecular FormulaC18H19BrFNO5
Molecular Weight428.25 g/mol
Exact Mass427.04
IUPAC Nameethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)COc1nc2c(F)cc(Br)cc2c(CC)c1C(=O)OCC
InChIInChI=1S/C18H19BrFNO5/c1-4-11-12-7-10(19)8-13(20)16(12)21-17(15(11)18(23)25-6-3)26-9-14(22)24-5-2/h7-8H,4-6,9H2,1-3H3
InChIKeyBZNNWMSWELVFNI-UHFFFAOYSA-N
XLogP3.82
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate (CID 177188490) is ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate is CCOC(=O)COc1nc2c(F)cc(Br)cc2c(CC)c1C(=O)OCC.
What is the InChIKey of ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate?
The InChIKey is BZNNWMSWELVFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO5/c1-4-11-12-7-10(19)8-13(20)16(12)21-17(15(11)18(23)25-6-3)26-9-14(22)24-5-2/h7-8H,4-6,9H2,1-3H3.
What are the key properties of ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate?
ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate has a molecular weight of 428.25 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-(2-ethoxy-2-oxoethoxy)-4-ethyl-8-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 177188490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).