acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium

C29H24F3N2O6+ — CID 67849565

IUPACacetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium
SMILESCCOC(=O)c1cn([N+](C)(C(C)=O)C(=O)OC(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C29H24F3N2O6/c1-4-39-28(37)21-16-33(25-20(26(21)36)15-22(30)23(31)24(25)32)34(3,17(2)35)29(38)40-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,27H,4H2,1-3H3/q+1
InChIKeyWMYRDRDMIVSWSB-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.14
Rot. Bonds6

About acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium

acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium (PubChem CID 67849565) has the molecular formula C29H24F3N2O6+ and a molecular weight of 553.51 g/mol. Its IUPAC name is acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium.

Molecular Properties

Compound Nameacetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium
PubChem CID67849565
Molecular FormulaC29H24F3N2O6+
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Nameacetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium
SMILESCCOC(=O)c1cn([N+](C)(C(C)=O)C(=O)OC(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C29H24F3N2O6/c1-4-39-28(37)21-16-33(25-20(26(21)36)15-22(30)23(31)24(25)32)34(3,17(2)35)29(38)40-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,27H,4H2,1-3H3/q+1
InChIKeyWMYRDRDMIVSWSB-UHFFFAOYSA-N
XLogP5.14
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162

Frequently Asked Questions

What is the IUPAC name of acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium?
The IUPAC name of acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium (CID 67849565) is acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium.
What is the SMILES notation for acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium?
The canonical SMILES for acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium is CCOC(=O)c1cn([N+](C)(C(C)=O)C(=O)OC(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium?
The InChIKey is WMYRDRDMIVSWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N2O6/c1-4-39-28(37)21-16-33(25-20(26(21)36)15-22(30)23(31)24(25)32)34(3,17(2)35)29(38)40-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,27H,4H2,1-3H3/q+1.
What are the key properties of acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium?
acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium has a molecular weight of 553.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium is sourced from PubChem (CID 67849565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).