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

C21H21NO7 — CID 46184928

IUPAC1-methoxy-3-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C21H21NO7/c1-25-14-8-6-12(7-9-14)17-18(21(24)22(29-5)20(17)23)13-10-15(26-2)19(28-4)16(11-13)27-3/h6-11H,1-5H3
InChIKeyKBCDUIFUVPCHDS-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.56
Rot. Bonds7

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

1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 46184928) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
PubChem CID46184928
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name1-methoxy-3-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C21H21NO7/c1-25-14-8-6-12(7-9-14)17-18(21(24)22(29-5)20(17)23)13-10-15(26-2)19(28-4)16(11-13)27-3/h6-11H,1-5H3
InChIKeyKBCDUIFUVPCHDS-UHFFFAOYSA-N
XLogP2.56
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 46184928) is 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-methoxy-3-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KBCDUIFUVPCHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-25-14-8-6-12(7-9-14)17-18(21(24)22(29-5)20(17)23)13-10-15(26-2)19(28-4)16(11-13)27-3/h6-11H,1-5H3.
What are the key properties of 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 399.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 46184928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).