1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione

C24H27NO5 — CID 57147845

IUPAC1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione
SMILESCOCCCc1cccc(OOC(C)(C)c2ccccc2)c1N1C(=O)C=C(C)C1=O
InChIInChI=1S/C24H27NO5/c1-17-16-21(26)25(23(17)27)22-18(11-9-15-28-4)10-8-14-20(22)29-30-24(2,3)19-12-6-5-7-13-19/h5-8,10,12-14,16H,9,11,15H2,1-4H3
InChIKeyOZGLPSBFFNFUCL-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.33
Rot. Bonds9

About 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione

1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione (PubChem CID 57147845) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione
PubChem CID57147845
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione
SMILESCOCCCc1cccc(OOC(C)(C)c2ccccc2)c1N1C(=O)C=C(C)C1=O
InChIInChI=1S/C24H27NO5/c1-17-16-21(26)25(23(17)27)22-18(11-9-15-28-4)10-8-14-20(22)29-30-24(2,3)19-12-6-5-7-13-19/h5-8,10,12-14,16H,9,11,15H2,1-4H3
InChIKeyOZGLPSBFFNFUCL-UHFFFAOYSA-N
XLogP4.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxy-6-phenylphenyl)pyrrole-2,5-dione
CID 162416740
1-[2-(3-Methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]pyrrole-2,5-dione
CID 57005616
1-[2-(3-Methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]pyrrole-2,5-dione
CID 57041344
1-[2-(3-Methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 57085144
1-[2-(3-Methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 57124258
1-[2-(3-Methoxypropyl)-6-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3-methylpyrrole-2,5-dione
CID 57282796
1-[3-(5-Methyl-2-propan-2-ylcyclohexyl)peroxy-2-propan-2-ylphenyl]pyrrole-2,5-dione
CID 88380682
3-Methyl-1-[3-(5-methyl-2-propan-2-ylcyclohexyl)peroxy-2-propan-2-ylphenyl]pyrrole-2,5-dione
CID 88380830
1-[2-Hydroxy-6-(3-phenylprop-1-enyl)phenyl]pyrrole-2,5-dione
CID 141438458
1-[4-[[4-(2,5-Dioxopyrrol-1-yl)-3-ethyl-5-hydroxyphenyl]methyl]-2-hydroxy-6-methylphenyl]pyrrole-2,5-dione
CID 175617361

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione (CID 57147845) is 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione is COCCCc1cccc(OOC(C)(C)c2ccccc2)c1N1C(=O)C=C(C)C1=O.
What is the InChIKey of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione?
The InChIKey is OZGLPSBFFNFUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-17-16-21(26)25(23(17)27)22-18(11-9-15-28-4)10-8-14-20(22)29-30-24(2,3)19-12-6-5-7-13-19/h5-8,10,12-14,16H,9,11,15H2,1-4H3.
What are the key properties of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione?
1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione has a molecular weight of 409.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 57147845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).