1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C22H23NO6 — CID 110584768

IUPAC1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C(O)=C(c3ccc(OCC(C)C)cc3)C2=O)c1
InChIInChI=1S/C22H23NO6/c1-13(2)12-29-15-7-5-14(6-8-15)19-20(24)22(26)23(21(19)25)17-11-16(27-3)9-10-18(17)28-4/h5-11,13,24H,12H2,1-4H3
InChIKeyBIGGCMOMOMBDKX-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.58
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110584768) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110584768
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C(O)=C(c3ccc(OCC(C)C)cc3)C2=O)c1
InChIInChI=1S/C22H23NO6/c1-13(2)12-29-15-7-5-14(6-8-15)19-20(24)22(26)23(21(19)25)17-11-16(27-3)9-10-18(17)28-4/h5-11,13,24H,12H2,1-4H3
InChIKeyBIGGCMOMOMBDKX-UHFFFAOYSA-N
XLogP3.58
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110584768) is 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is COc1ccc(OC)c(N2C(=O)C(O)=C(c3ccc(OCC(C)C)cc3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is BIGGCMOMOMBDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-13(2)12-29-15-7-5-14(6-8-15)19-20(24)22(26)23(21(19)25)17-11-16(27-3)9-10-18(17)28-4/h5-11,13,24H,12H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 397.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-hydroxy-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110584768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).