methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate

C37H39ClN2O7 — CID 139895918

About methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate

methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate (PubChem CID 139895918) has the molecular formula C37H39ClN2O7 and a molecular weight of 659.18 g/mol. Its IUPAC name is methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate
• PubChem CID: 139895918
• Molecular Formula: C37H39ClN2O7
• Molecular Weight: 659.18 g/mol
• Exact Mass: 658.24
• IUPAC Name: methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate
• SMILES: CCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)OCC)c1-c1ccc(Cl)cc1OCc1ccccc1C(=O)OC
• InChI: InChI=1S/C37H39ClN2O7/c1-5-7-15-40-35(31-13-12-29(38)21-34(31)47-23-25-10-8-9-11-30(25)37(42)44-4)28(22-39-40)18-27(36(41)45-6-2)17-26-20-33-24(14-16-46-33)19-32(26)43-3/h8-13,18-22H,5-7,14-17,23H2,1-4H3/b27-18+
• InChIKey: ITSPRPPSIDBQGA-OVVQPSECSA-N
• XLogP: 7.50
• TPSA: 98.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate?

The IUPAC name of methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate (CID 139895918) is methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate.

What is the SMILES notation for methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate?

The canonical SMILES for methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate is CCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)CCO3)C(=O)OCC)c1-c1ccc(Cl)cc1OCc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate?

The InChIKey is ITSPRPPSIDBQGA-OVVQPSECSA-N. The full InChI is InChI=1S/C37H39ClN2O7/c1-5-7-15-40-35(31-13-12-29(38)21-34(31)47-23-25-10-8-9-11-30(25)37(42)44-4)28(22-39-40)18-27(36(41)45-6-2)17-26-20-33-24(14-16-46-33)19-32(26)43-3/h8-13,18-22H,5-7,14-17,23H2,1-4H3/b27-18+.

What are the key properties of methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate?

methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate has a molecular weight of 659.18 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate is sourced from PubChem (CID 139895918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).