1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione

C43H53NO3 — CID 91531221

IUPAC1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCC(c1ccc(C=CC(=O)c2ccccc2)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C43H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-40(37-28-30-39(31-29-37)44-42(46)33-34-43(44)47)36-26-23-35(24-27-36)25-32-41(45)38-20-17-16-18-21-38/h16-18,20-21,23-34,40H,2-15,19,22H2,1H3
InChIKeyAULOATOKIHMAEK-UHFFFAOYSA-N
MW631.90 g/mol
LogP11.41
Rot. Bonds22

About 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione

1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione (PubChem CID 91531221) has the molecular formula C43H53NO3 and a molecular weight of 631.90 g/mol. Its IUPAC name is 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione
PubChem CID91531221
Molecular FormulaC43H53NO3
Molecular Weight631.90 g/mol
Exact Mass631.40
IUPAC Name1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCC(c1ccc(C=CC(=O)c2ccccc2)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C43H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-40(37-28-30-39(31-29-37)44-42(46)33-34-43(44)47)36-26-23-35(24-27-36)25-32-41(45)38-20-17-16-18-21-38/h16-18,20-21,23-34,40H,2-15,19,22H2,1H3
InChIKeyAULOATOKIHMAEK-UHFFFAOYSA-N
XLogP11.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.90
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]butyl]phenyl]pyrrole-2,5-dione
CID 22026888
3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
CID 151136229
1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
CID 59434344
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
(E,4R)-4-methyl-1-phenylnon-2-en-1-one
CID 102273779
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1,3-diphenylprop-2-en-1-one;pentylthiourea
CID 174617876

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione (CID 91531221) is 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione is CCCCCCCCCCCCCCCCCC(c1ccc(C=CC(=O)c2ccccc2)cc1)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione?
The InChIKey is AULOATOKIHMAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-40(37-28-30-39(31-29-37)44-42(46)33-34-43(44)47)36-26-23-35(24-27-36)25-32-41(45)38-20-17-16-18-21-38/h16-18,20-21,23-34,40H,2-15,19,22H2,1H3.
What are the key properties of 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione?
1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione has a molecular weight of 631.90 g/mol, XLogP of 11.41, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 91531221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).