ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate

C31H29ClN2O5 — CID 98363009

About ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 98363009) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
• PubChem CID: 98363009
• Molecular Formula: C31H29ClN2O5
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.18
• IUPAC Name: ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(/C=C3/Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)C1
• InChI: InChI=1S/C31H29ClN2O5/c1-2-38-31(37)24-6-5-17-33(20-24)29(35)23-13-9-21(10-14-23)18-28-30(36)34(19-22-11-15-25(32)16-12-22)26-7-3-4-8-27(26)39-28/h3-4,7-16,18,24H,2,5-6,17,19-20H2,1H3/b28-18+/t24-/m0/s1
• InChIKey: OEGRCLUEUQPHTF-USMPFQSLSA-N
• XLogP: 5.72
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate (CID 98363009) is ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(/C=C3/Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)C1.

What is the InChIKey of ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate?

The InChIKey is OEGRCLUEUQPHTF-USMPFQSLSA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-2-38-31(37)24-6-5-17-33(20-24)29(35)23-13-9-21(10-14-23)18-28-30(36)34(19-22-11-15-25(32)16-12-22)26-7-3-4-8-27(26)39-28/h3-4,7-16,18,24H,2,5-6,17,19-20H2,1H3/b28-18+/t24-/m0/s1.

What are the key properties of ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate?

ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98363009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).