3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C21H21NO8 — CID 46185197

IUPAC3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(OC)C2=O)cc1O
InChIInChI=1S/C21H21NO8/c1-26-14-7-6-11(8-13(14)23)17-18(21(25)22(30-5)20(17)24)12-9-15(27-2)19(29-4)16(10-12)28-3/h6-10,23H,1-5H3
InChIKeyKZAMHMNWXLAWFI-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.27
Rot. Bonds7

About 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 46185197) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
PubChem CID46185197
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(OC)C2=O)cc1O
InChIInChI=1S/C21H21NO8/c1-26-14-7-6-11(8-13(14)23)17-18(21(25)22(30-5)20(17)24)12-9-15(27-2)19(29-4)16(10-12)28-3/h6-10,23H,1-5H3
InChIKeyKZAMHMNWXLAWFI-UHFFFAOYSA-N
XLogP2.27
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 46185197) is 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(OC)C2=O)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KZAMHMNWXLAWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-26-14-7-6-11(8-13(14)23)17-18(21(25)22(30-5)20(17)24)12-9-15(27-2)19(29-4)16(10-12)28-3/h6-10,23H,1-5H3.
What are the key properties of 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 415.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methoxyphenyl)-1-methoxy-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 46185197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).