1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione

C37H46N2O4 — CID 123979387

IUPAC1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione
SMILESCCCCCCCCCC/C=C/c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)c(CC)c3)cc2CC)c1O
InChIInChI=1S/C37H46N2O4/c1-4-7-8-9-10-11-12-13-14-15-16-31-26-36(42)39(37(31)43)33-20-18-28(25-30(33)6-3)23-27-17-19-32(29(5-2)24-27)38-34(40)21-22-35(38)41/h15-22,24-26,42-43H,4-14,23H2,1-3H3/b16-15+
InChIKeyCXCSDDBVFVOMOE-FOCLMDBBSA-N
MW582.79 g/mol
LogP8.58
Rot. Bonds16

About 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione

1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione (PubChem CID 123979387) has the molecular formula C37H46N2O4 and a molecular weight of 582.79 g/mol. Its IUPAC name is 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione
PubChem CID123979387
Molecular FormulaC37H46N2O4
Molecular Weight582.79 g/mol
Exact Mass582.35
IUPAC Name1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione
SMILESCCCCCCCCCC/C=C/c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)c(CC)c3)cc2CC)c1O
InChIInChI=1S/C37H46N2O4/c1-4-7-8-9-10-11-12-13-14-15-16-31-26-36(42)39(37(31)43)33-20-18-28(25-30(33)6-3)23-27-17-19-32(29(5-2)24-27)38-34(40)21-22-35(38)41/h15-22,24-26,42-43H,4-14,23H2,1-3H3/b16-15+
InChIKeyCXCSDDBVFVOMOE-FOCLMDBBSA-N
XLogP8.58
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 58.58
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'}

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Related Compounds

1-[6-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylhexyl]pyrrole-2,5-dione
CID 123300159
1-[5-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-dione
CID 123545076
[2-[(Z)-dodec-1-enyl]phenyl]methanol
CID 124635447
4-dec-1-enylbenzene-1,3-diol
CID 140936059
5-dec-1-enyl-2,3-dihydroxybenzaldehyde
CID 175410539
3-dec-1-enylbenzene-1,2-diol
CID 139606028
2-[(E)-hex-1-enyl]cycloprop-2-en-1-one
CID 10329344
2-methyl-3-pentadec-1-enylphenol
CID 69052424
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol
CID 57135752
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
3-dec-1-enyl-2-(2-hydroxyphenyl)phenol
CID 139606032

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione (CID 123979387) is 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione is CCCCCCCCCC/C=C/c1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)c(CC)c3)cc2CC)c1O.
What is the InChIKey of 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione?
The InChIKey is CXCSDDBVFVOMOE-FOCLMDBBSA-N. The full InChI is InChI=1S/C37H46N2O4/c1-4-7-8-9-10-11-12-13-14-15-16-31-26-36(42)39(37(31)43)33-20-18-28(25-30(33)6-3)23-27-17-19-32(29(5-2)24-27)38-34(40)21-22-35(38)41/h15-22,24-26,42-43H,4-14,23H2,1-3H3/b16-15+.
What are the key properties of 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione?
1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione has a molecular weight of 582.79 g/mol, XLogP of 8.58, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-[(E)-dodec-1-enyl]-2,5-dihydroxypyrrol-1-yl]-3-ethylphenyl]methyl]-2-ethylphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 123979387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).