1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione

C37H46N2O4 — CID 123943676

IUPAC1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione
SMILESCCCCCC/C=C/c1cc(O)n(-c2c(CC)cc(Cc3cc(CC)c(N4C(=O)C=CC4=O)c(CC)c3)cc2CC)c1O
InChIInChI=1S/C37H46N2O4/c1-6-11-12-13-14-15-16-31-24-34(42)39(37(31)43)36-29(9-4)22-26(23-30(36)10-5)19-25-20-27(7-2)35(28(8-3)21-25)38-32(40)17-18-33(38)41/h15-18,20-24,42-43H,6-14,19H2,1-5H3/b16-15+
InChIKeyCMOAYSBSHZUAIF-FOCLMDBBSA-N
MW582.79 g/mol
LogP8.14
Rot. Bonds14

About 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione

1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione (PubChem CID 123943676) has the molecular formula C37H46N2O4 and a molecular weight of 582.79 g/mol. Its IUPAC name is 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione
PubChem CID123943676
Molecular FormulaC37H46N2O4
Molecular Weight582.79 g/mol
Exact Mass582.35
IUPAC Name1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione
SMILESCCCCCC/C=C/c1cc(O)n(-c2c(CC)cc(Cc3cc(CC)c(N4C(=O)C=CC4=O)c(CC)c3)cc2CC)c1O
InChIInChI=1S/C37H46N2O4/c1-6-11-12-13-14-15-16-31-24-34(42)39(37(31)43)36-29(9-4)22-26(23-30(36)10-5)19-25-20-27(7-2)35(28(8-3)21-25)38-32(40)17-18-33(38)41/h15-18,20-24,42-43H,6-14,19H2,1-5H3/b16-15+
InChIKeyCMOAYSBSHZUAIF-FOCLMDBBSA-N
XLogP8.14
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione (CID 123943676) is 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione is CCCCCC/C=C/c1cc(O)n(-c2c(CC)cc(Cc3cc(CC)c(N4C(=O)C=CC4=O)c(CC)c3)cc2CC)c1O.
What is the InChIKey of 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione?
The InChIKey is CMOAYSBSHZUAIF-FOCLMDBBSA-N. The full InChI is InChI=1S/C37H46N2O4/c1-6-11-12-13-14-15-16-31-24-34(42)39(37(31)43)36-29(9-4)22-26(23-30(36)10-5)19-25-20-27(7-2)35(28(8-3)21-25)38-32(40)17-18-33(38)41/h15-18,20-24,42-43H,6-14,19H2,1-5H3/b16-15+.
What are the key properties of 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione?
1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione has a molecular weight of 582.79 g/mol, XLogP of 8.14, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]-3,5-diethylphenyl]methyl]-2,6-diethylphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 123943676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).