3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione

C29H29NO8 — CID 134150928

IUPAC3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C29H29NO8/c1-33-20-10-7-18(8-11-20)25-26(19-9-12-21(34-2)22(15-19)35-3)29(32)30(28(25)31)16-17-13-23(36-4)27(38-6)24(14-17)37-5/h7-15H,16H2,1-6H3
InChIKeyYOCSXGMJIFIECY-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.22
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione (PubChem CID 134150928) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione
PubChem CID134150928
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C29H29NO8/c1-33-20-10-7-18(8-11-20)25-26(19-9-12-21(34-2)22(15-19)35-3)29(32)30(28(25)31)16-17-13-23(36-4)27(38-6)24(14-17)37-5/h7-15H,16H2,1-6H3
InChIKeyYOCSXGMJIFIECY-UHFFFAOYSA-N
XLogP4.22
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
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-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione (CID 134150928) is 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione is COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is YOCSXGMJIFIECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-33-20-10-7-18(8-11-20)25-26(19-9-12-21(34-2)22(15-19)35-3)29(32)30(28(25)31)16-17-13-23(36-4)27(38-6)24(14-17)37-5/h7-15H,16H2,1-6H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 519.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 134150928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).