5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C29H29NO7 — CID 145485451

IUPAC5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOC1=CCC=C(C(=O)C2C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2)C=C1
InChIInChI=1S/C29H29NO7/c1-5-37-22-8-6-7-18(9-13-22)27(31)25-26(19-10-16-23(35-3)24(17-19)36-4)30(29(33)28(25)32)20-11-14-21(34-2)15-12-20/h7-17,25-26H,5-6H2,1-4H3
InChIKeyLPUCHXJOUMSJAM-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.36
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 145485451) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID145485451
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOC1=CCC=C(C(=O)C2C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2)C=C1
InChIInChI=1S/C29H29NO7/c1-5-37-22-8-6-7-18(9-13-22)27(31)25-26(19-10-16-23(35-3)24(17-19)36-4)30(29(33)28(25)32)20-11-14-21(34-2)15-12-20/h7-17,25-26H,5-6H2,1-4H3
InChIKeyLPUCHXJOUMSJAM-UHFFFAOYSA-N
XLogP4.36
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 145485451) is 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOC1=CCC=C(C(=O)C2C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2)C=C1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LPUCHXJOUMSJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-5-37-22-8-6-7-18(9-13-22)27(31)25-26(19-10-16-23(35-3)24(17-19)36-4)30(29(33)28(25)32)20-11-14-21(34-2)15-12-20/h7-17,25-26H,5-6H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-(5-ethoxycyclohepta-1,4,6-triene-1-carbonyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 145485451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).