ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate

C32H25N3O7 — CID 4998362

About ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate

ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate (PubChem CID 4998362) has the molecular formula C32H25N3O7 and a molecular weight of 563.57 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate
• PubChem CID: 4998362
• Molecular Formula: C32H25N3O7
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.17
• IUPAC Name: ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
• InChI: InChI=1S/C32H25N3O7/c1-2-40-31(38)24-13-7-8-14-26(24)33-28(36)20-41-29(37)17-16-22-19-35(23-11-4-3-5-12-23)34-30(22)25-18-21-10-6-9-15-27(21)42-32(25)39/h3-19H,2,20H2,1H3,(H,33,36)
• InChIKey: QFOGLJZVQIHPMS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 129.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate (CID 4998362) is ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.

What is the InChIKey of ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate?

The InChIKey is QFOGLJZVQIHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O7/c1-2-40-31(38)24-13-7-8-14-26(24)33-28(36)20-41-29(37)17-16-22-19-35(23-11-4-3-5-12-23)34-30(22)25-18-21-10-6-9-15-27(21)42-32(25)39/h3-19H,2,20H2,1H3,(H,33,36).

What are the key properties of ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate?

ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate has a molecular weight of 563.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 4998362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).