ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate

C28H23ClF3N3O8 — CID 138556188

IUPACethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(NCc3ccc(OC)cc3OC)c(F)cc2CO)c2c(Cl)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C28H23ClF3N3O8/c1-4-43-28(38)16-11-34(25-21(27(16)37)26(35(39)40)24(32)23(31)22(25)29)19-9-18(17(30)7-14(19)12-36)33-10-13-5-6-15(41-2)8-20(13)42-3/h5-9,11,33,36H,4,10,12H2,1-3H3
InChIKeyCQLCEXMMYVDXOA-UHFFFAOYSA-N
MW621.95 g/mol
LogP5.27
Rot. Bonds10

About ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 138556188) has the molecular formula C28H23ClF3N3O8 and a molecular weight of 621.95 g/mol. Its IUPAC name is ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
PubChem CID138556188
Molecular FormulaC28H23ClF3N3O8
Molecular Weight621.95 g/mol
Exact Mass621.11
IUPAC Nameethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(NCc3ccc(OC)cc3OC)c(F)cc2CO)c2c(Cl)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C28H23ClF3N3O8/c1-4-43-28(38)16-11-34(25-21(27(16)37)26(35(39)40)24(32)23(31)22(25)29)19-9-18(17(30)7-14(19)12-36)33-10-13-5-6-15(41-2)8-20(13)42-3/h5-9,11,33,36H,4,10,12H2,1-3H3
InChIKeyCQLCEXMMYVDXOA-UHFFFAOYSA-N
XLogP5.27
TPSA142.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium
CID 153429431
ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
CID 138556196
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
CID 162517450
ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 10647617
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121268
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
ethyl 5-methoxy-1-(3-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 139890841
11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
CID 139620093

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate (CID 138556188) is ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc(NCc3ccc(OC)cc3OC)c(F)cc2CO)c2c(Cl)c(F)c(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is CQLCEXMMYVDXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O8/c1-4-43-28(38)16-11-34(25-21(27(16)37)26(35(39)40)24(32)23(31)22(25)29)19-9-18(17(30)7-14(19)12-36)33-10-13-5-6-15(41-2)8-20(13)42-3/h5-9,11,33,36H,4,10,12H2,1-3H3.
What are the key properties of ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 621.95 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 138556188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).