[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate

C19H13ClF2N2O3 — CID 55998901

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H13ClF2N2O3/c1-10(18(25)24-16-9-13(21)4-5-14(16)22)27-19(26)12-2-6-15-11(8-12)3-7-17(20)23-15/h2-10H,1H3,(H,24,25)
InChIKeyMQBYZMMSEBUBGX-UHFFFAOYSA-N
MW390.77 g/mol
LogP4.35
Rot. Bonds4

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate (PubChem CID 55998901) has the molecular formula C19H13ClF2N2O3 and a molecular weight of 390.77 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
PubChem CID55998901
Molecular FormulaC19H13ClF2N2O3
Molecular Weight390.77 g/mol
Exact Mass390.06
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H13ClF2N2O3/c1-10(18(25)24-16-9-13(21)4-5-14(16)22)27-19(26)12-2-6-15-11(8-12)3-7-17(20)23-15/h2-10H,1H3,(H,24,25)
InChIKeyMQBYZMMSEBUBGX-UHFFFAOYSA-N
XLogP4.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730301
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730337
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730251
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998902
(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
CID 55998643
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979230
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate (CID 55998901) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate is CC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The InChIKey is MQBYZMMSEBUBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3/c1-10(18(25)24-16-9-13(21)4-5-14(16)22)27-19(26)12-2-6-15-11(8-12)3-7-17(20)23-15/h2-10H,1H3,(H,24,25).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate has a molecular weight of 390.77 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).