[4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate

C35H35NO8 — CID 91281420

About [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate

[4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate (PubChem CID 91281420) has the molecular formula C35H35NO8 and a molecular weight of 597.66 g/mol. Its IUPAC name is [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate
• PubChem CID: 91281420
• Molecular Formula: C35H35NO8
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.24
• IUPAC Name: [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate
• SMILES: CCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(OC(=O)c3ccc(OC(=O)C=Cc4ccccc4)cc3)cc2)c1O
• InChI: InChI=1S/C35H35NO8/c1-4-6-22-42-35(41)29(5-2)31-23(3)32(38)36(33(31)39)26-15-19-28(20-16-26)44-34(40)25-13-17-27(18-14-25)43-30(37)21-12-24-10-8-7-9-11-24/h7-21,29,38-39H,4-6,22H2,1-3H3
• InChIKey: OQIFTPCBWYWYEJ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate?

The IUPAC name of [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate (CID 91281420) is [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate.

What is the SMILES notation for [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate?

The canonical SMILES for [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate is CCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(OC(=O)c3ccc(OC(=O)C=Cc4ccccc4)cc3)cc2)c1O.

What is the InChIKey of [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate?

The InChIKey is OQIFTPCBWYWYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO8/c1-4-6-22-42-35(41)29(5-2)31-23(3)32(38)36(33(31)39)26-15-19-28(20-16-26)44-34(40)25-13-17-27(18-14-25)43-30(37)21-12-24-10-8-7-9-11-24/h7-21,29,38-39H,4-6,22H2,1-3H3.

What are the key properties of [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate?

[4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate has a molecular weight of 597.66 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1-butoxy-1-oxobutan-2-yl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-(3-phenylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 91281420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).