1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione

C25H29NO5 — CID 57085144

IUPAC1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCOCCCc1cccc(OOC(C)(C)c2ccccc2)c1N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C25H29NO5/c1-17-18(2)24(28)26(23(17)27)22-19(12-10-16-29-5)11-9-15-21(22)30-31-25(3,4)20-13-7-6-8-14-20/h6-9,11,13-15H,10,12,16H2,1-5H3
InChIKeyRVIKCWJQJJBDGR-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.72
Rot. Bonds9

About 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione

1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 57085144) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID57085144
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCOCCCc1cccc(OOC(C)(C)c2ccccc2)c1N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C25H29NO5/c1-17-18(2)24(28)26(23(17)27)22-19(12-10-16-29-5)11-9-15-21(22)30-31-25(3,4)20-13-7-6-8-14-20/h6-9,11,13-15H,10,12,16H2,1-5H3
InChIKeyRVIKCWJQJJBDGR-UHFFFAOYSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.72
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-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)peroxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 57124258
1-[2-(3-Methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3-methylpyrrole-2,5-dione
CID 57147845
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione (CID 57085144) is 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione is COCCCc1cccc(OOC(C)(C)c2ccccc2)c1N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is RVIKCWJQJJBDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-17-18(2)24(28)26(23(17)27)22-19(12-10-16-29-5)11-9-15-21(22)30-31-25(3,4)20-13-7-6-8-14-20/h6-9,11,13-15H,10,12,16H2,1-5H3.
What are the key properties of 1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione?
1-[2-(3-methoxypropyl)-6-(2-phenylpropan-2-ylperoxy)phenyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 423.51 g/mol, XLogP of 4.72, 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]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 57085144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).