4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione

C30H38N2O2 — CID 67259837

IUPAC4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione
SMILESC=CCC1(C/C=C/CCCCCCCCC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C30H38N2O2/c1-3-5-6-7-8-9-10-11-12-19-25-30(24-4-2)28(33)31(26-20-15-13-16-21-26)32(29(30)34)27-22-17-14-18-23-27/h4,12-23H,2-3,5-11,24-25H2,1H3/b19-12+
InChIKeyGHVFUJQHCSMCCO-XDHOZWIPSA-N
MW458.65 g/mol
LogP7.63
Rot. Bonds14

About 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione

4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione (PubChem CID 67259837) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione
PubChem CID67259837
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione
SMILESC=CCC1(C/C=C/CCCCCCCCC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C30H38N2O2/c1-3-5-6-7-8-9-10-11-12-19-25-30(24-4-2)28(33)31(26-20-15-13-16-21-26)32(29(30)34)27-22-17-14-18-23-27/h4,12-23H,2-3,5-11,24-25H2,1H3/b19-12+
InChIKeyGHVFUJQHCSMCCO-XDHOZWIPSA-N
XLogP7.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-prop-2-enyl-9-tridec-2-enylfluorene
CID 91376717
9-prop-2-enyl-9-undec-2-enylfluorene
CID 91593860
2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione
CID 141165841
1,2-dinaphthalen-2-yl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
CID 67259157
5-but-2-enyl-1,3-diphenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 67259479
triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462
(4Z)-dodeca-1,4-diene
CID 12525542
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione (CID 67259837) is 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione is C=CCC1(C/C=C/CCCCCCCCC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione?
The InChIKey is GHVFUJQHCSMCCO-XDHOZWIPSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-3-5-6-7-8-9-10-11-12-19-25-30(24-4-2)28(33)31(26-20-15-13-16-21-26)32(29(30)34)27-22-17-14-18-23-27/h4,12-23H,2-3,5-11,24-25H2,1H3/b19-12+.
What are the key properties of 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione?
4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione has a molecular weight of 458.65 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione is sourced from PubChem (CID 67259837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).