1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H29NO6 — CID 3401767

IUPAC1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H29NO6/c1-4-15-36-22-12-8-11-21(16-22)27(31)25-26(20-13-14-23(34-2)24(17-20)35-3)30(29(33)28(25)32)18-19-9-6-5-7-10-19/h5-14,16-17,26,31H,4,15,18H2,1-3H3
InChIKeyCCWSUSKXRDGXPL-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.11
Rot. Bonds9

About 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3401767) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3401767
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H29NO6/c1-4-15-36-22-12-8-11-21(16-22)27(31)25-26(20-13-14-23(34-2)24(17-20)35-3)30(29(33)28(25)32)18-19-9-6-5-7-10-19/h5-14,16-17,26,31H,4,15,18H2,1-3H3
InChIKeyCCWSUSKXRDGXPL-UHFFFAOYSA-N
XLogP5.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 5207950
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3309938
(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6275202
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169431
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317624
1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3395239
1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208115
1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5208123
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108700703
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664391
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3347590
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3401767) is 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is CCWSUSKXRDGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-4-15-36-22-12-8-11-21(16-22)27(31)25-26(20-13-14-23(34-2)24(17-20)35-3)30(29(33)28(25)32)18-19-9-6-5-7-10-19/h5-14,16-17,26,31H,4,15,18H2,1-3H3.
What are the key properties of 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3401767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).