ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate

C23H19BrF4N2O5 — CID 10973728

About ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10973728) has the molecular formula C23H19BrF4N2O5 and a molecular weight of 559.31 g/mol. Its IUPAC name is ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 10973728
• Molecular Formula: C23H19BrF4N2O5
• Molecular Weight: 559.31 g/mol
• Exact Mass: 558.04
• IUPAC Name: ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2cc(NC(=O)OC(C)(C)C)c(F)cc2F)c2c(Br)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C23H19BrF4N2O5/c1-5-34-21(32)11-9-30(19-10(20(11)31)6-14(27)18(28)17(19)24)16-8-15(12(25)7-13(16)26)29-22(33)35-23(2,3)4/h6-9H,5H2,1-4H3,(H,29,33)
• InChIKey: YIAZFWDRVDSOLC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.31
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 10973728) is ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc(NC(=O)OC(C)(C)C)c(F)cc2F)c2c(Br)c(F)c(F)cc2c1=O.

What is the InChIKey of ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is YIAZFWDRVDSOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF4N2O5/c1-5-34-21(32)11-9-30(19-10(20(11)31)6-14(27)18(28)17(19)24)16-8-15(12(25)7-13(16)26)29-22(33)35-23(2,3)4/h6-9H,5H2,1-4H3,(H,29,33).

What are the key properties of ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate?

ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 559.31 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10973728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).