[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C27H22ClN3O5 — CID 42524006

About [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 42524006) has the molecular formula C27H22ClN3O5 and a molecular weight of 503.94 g/mol. Its IUPAC name is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• PubChem CID: 42524006
• Molecular Formula: C27H22ClN3O5
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.12
• IUPAC Name: [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• SMILES: Cc1cc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C27H22ClN3O5/c1-17-15-22(18(2)30(17)20-11-7-4-8-12-20)27(33)36-25(19-9-5-3-6-10-19)26(32)29-24-14-13-21(31(34)35)16-23(24)28/h3-16,25H,1-2H3,(H,29,32)/t25-/m0/s1
• InChIKey: CTIZMCLKSUOZCK-VWLOTQADSA-N
• XLogP: 6.19
• TPSA: 103.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 42524006) is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

What is the SMILES notation for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The canonical SMILES for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c(C)n1-c1ccccc1.

What is the InChIKey of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The InChIKey is CTIZMCLKSUOZCK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClN3O5/c1-17-15-22(18(2)30(17)20-11-7-4-8-12-20)27(33)36-25(19-9-5-3-6-10-19)26(32)29-24-14-13-21(31(34)35)16-23(24)28/h3-16,25H,1-2H3,(H,29,32)/t25-/m0/s1.

What are the key properties of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 503.94 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 42524006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).