3-(4-octadecoxyphenyl)pyrrole-2,5-dione

C28H43NO3 — CID 22026735

IUPAC3-(4-octadecoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-25-20-18-24(19-21-25)26-23-27(30)29-28(26)31/h18-21,23H,2-17,22H2,1H3,(H,29,30,31)
InChIKeyKBLFEXRUKXWLKP-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.37
Rot. Bonds19

About 3-(4-octadecoxyphenyl)pyrrole-2,5-dione

3-(4-octadecoxyphenyl)pyrrole-2,5-dione (PubChem CID 22026735) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 3-(4-octadecoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-octadecoxyphenyl)pyrrole-2,5-dione
PubChem CID22026735
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name3-(4-octadecoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-25-20-18-24(19-21-25)26-23-27(30)29-28(26)31/h18-21,23H,2-17,22H2,1H3,(H,29,30,31)
InChIKeyKBLFEXRUKXWLKP-UHFFFAOYSA-N
XLogP7.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378
1-pentoxy-4-phenylbenzene
CID 7021155
1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
CID 71377683

Frequently Asked Questions

What is the IUPAC name of 3-(4-octadecoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-octadecoxyphenyl)pyrrole-2,5-dione (CID 22026735) is 3-(4-octadecoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-octadecoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-octadecoxyphenyl)pyrrole-2,5-dione is CCCCCCCCCCCCCCCCCCOc1ccc(C2=CC(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-octadecoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KBLFEXRUKXWLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-25-20-18-24(19-21-25)26-23-27(30)29-28(26)31/h18-21,23H,2-17,22H2,1H3,(H,29,30,31).
What are the key properties of 3-(4-octadecoxyphenyl)pyrrole-2,5-dione?
3-(4-octadecoxyphenyl)pyrrole-2,5-dione has a molecular weight of 441.66 g/mol, XLogP of 7.37, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octadecoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 22026735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).