[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C19H14Cl2N2O3 — CID 8739128

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-11(18(24)23-16-9-5-3-7-14(16)20)26-19(25)13-10-17(21)22-15-8-4-2-6-12(13)15/h2-11H,1H3,(H,23,24)/t11-/m0/s1
InChIKeyISCGQZCIIHVCLJ-NSHDSACASA-N
MW389.24 g/mol
LogP4.73
Rot. Bonds4

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 8739128) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID8739128
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-11(18(24)23-16-9-5-3-7-14(16)20)26-19(25)13-10-17(21)22-15-8-4-2-6-12(13)15/h2-11H,1H3,(H,23,24)/t11-/m0/s1
InChIKeyISCGQZCIIHVCLJ-NSHDSACASA-N
XLogP4.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.73
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

[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2425108
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 8739128) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is C[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is ISCGQZCIIHVCLJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-11(18(24)23-16-9-5-3-7-14(16)20)26-19(25)13-10-17(21)22-15-8-4-2-6-12(13)15/h2-11H,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 389.24 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 8739128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).