1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione

C39H38BrNO12 — CID 134150235

About 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione

1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 134150235) has the molecular formula C39H38BrNO12 and a molecular weight of 792.63 g/mol. Its IUPAC name is 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 134150235
• Molecular Formula: C39H38BrNO12
• Molecular Weight: 792.63 g/mol
• Exact Mass: 791.16
• IUPAC Name: 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione
• SMILES: COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CC(=O)c3ccc(OCc4cc(OC)c(OC)c(OC)c4Br)c(OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C39H38BrNO12/c1-45-26-12-10-22(16-29(26)47-3)33-34(23-11-13-27(46-2)30(17-23)48-4)39(44)41(38(33)43)19-25(42)21-9-14-28(31(15-21)49-5)53-20-24-18-32(50-6)36(51-7)37(52-8)35(24)40/h9-18H,19-20H2,1-8H3
• InChIKey: CQJWXMBJHSGSQR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 137.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione (CID 134150235) is 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CC(=O)c3ccc(OCc4cc(OC)c(OC)c(OC)c4Br)c(OC)c3)C2=O)cc1OC.

What is the InChIKey of 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione?

The InChIKey is CQJWXMBJHSGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BrNO12/c1-45-26-12-10-22(16-29(26)47-3)33-34(23-11-13-27(46-2)30(17-23)48-4)39(44)41(38(33)43)19-25(42)21-9-14-28(31(15-21)49-5)53-20-24-18-32(50-6)36(51-7)37(52-8)35(24)40/h9-18H,19-20H2,1-8H3.

What are the key properties of 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione?

1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 792.63 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 134150235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).