[4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate

C39H41NO8 — CID 91243759

About [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate

[4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 91243759) has the molecular formula C39H41NO8 and a molecular weight of 651.76 g/mol. Its IUPAC name is [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

• Compound Name: [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
• PubChem CID: 91243759
• Molecular Formula: C39H41NO8
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.28
• IUPAC Name: [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
• SMILES: CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-n4c(O)c(C)c(C(CC)C5CCCCC5)c4O)cc3)cc2)cc1
• InChI: InChI=1S/C39H41NO8/c1-4-33(27-9-7-6-8-10-27)35-25(3)36(42)40(37(35)43)30-18-22-32(23-19-30)48-39(45)29-16-20-31(21-17-29)47-38(44)28-14-11-26(12-15-28)13-24-34(41)46-5-2/h11-24,27,33,42-43H,4-10H2,1-3H3
• InChIKey: CABIOUVYUXFFDO-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

The IUPAC name of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (CID 91243759) is [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.

What is the SMILES notation for [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

The canonical SMILES for [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-n4c(O)c(C)c(C(CC)C5CCCCC5)c4O)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

The InChIKey is CABIOUVYUXFFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO8/c1-4-33(27-9-7-6-8-10-27)35-25(3)36(42)40(37(35)43)30-18-22-32(23-19-30)48-39(45)29-16-20-31(21-17-29)47-38(44)28-14-11-26(12-15-28)13-24-34(41)46-5-2/h11-24,27,33,42-43H,4-10H2,1-3H3.

What are the key properties of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?

[4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 651.76 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 91243759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).