[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C20H16ClN3O6 — CID 41185300

IUPAC[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H16ClN3O6/c1-11-17(23-19(29-11)13-6-4-3-5-7-13)20(26)30-12(2)18(25)22-16-9-8-14(24(27)28)10-15(16)21/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyHSMFULMAPHVJKR-LBPRGKRZSA-N
MW429.82 g/mol
LogP4.40
Rot. Bonds6

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 41185300) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID41185300
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H16ClN3O6/c1-11-17(23-19(29-11)13-6-4-3-5-7-13)20(26)30-12(2)18(25)22-16-9-8-14(24(27)28)10-15(16)21/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyHSMFULMAPHVJKR-LBPRGKRZSA-N
XLogP4.40
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726785
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950304
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950257
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16958541
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950375
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 40712351
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8882774

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 41185300) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is HSMFULMAPHVJKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-11-17(23-19(29-11)13-6-4-3-5-7-13)20(26)30-12(2)18(25)22-16-9-8-14(24(27)28)10-15(16)21/h3-10,12H,1-2H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 429.82 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 41185300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).