[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate

C20H16Cl2N2O3 — CID 7648331

IUPAC[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2n1
InChIInChI=1S/C20H16Cl2N2O3/c1-11-9-15(14-5-3-4-6-17(14)23-11)20(26)27-12(2)19(25)24-18-10-13(21)7-8-16(18)22/h3-10,12H,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyPNZLBOWIVSYAQF-GFCCVEGCSA-N
MW403.27 g/mol
LogP5.03
Rot. Bonds4

About [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate (PubChem CID 7648331) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
PubChem CID7648331
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2n1
InChIInChI=1S/C20H16Cl2N2O3/c1-11-9-15(14-5-3-4-6-17(14)23-11)20(26)27-12(2)19(25)24-18-10-13(21)7-8-16(18)22/h3-10,12H,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyPNZLBOWIVSYAQF-GFCCVEGCSA-N
XLogP5.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351467
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2364634
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2511216
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648436
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529625

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate (CID 7648331) is [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2n1.
What is the InChIKey of [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The InChIKey is PNZLBOWIVSYAQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-11-9-15(14-5-3-4-6-17(14)23-11)20(26)27-12(2)19(25)24-18-10-13(21)7-8-16(18)22/h3-10,12H,1-2H3,(H,24,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate has a molecular weight of 403.27 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 7648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).