5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C29H30N2O5 — CID 4630020

IUPAC5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccncc2)cc1OCC
InChIInChI=1S/C29H30N2O5/c1-3-5-17-36-23-12-11-22(18-24(23)35-4-2)26-25(27(32)21-9-7-6-8-10-21)28(33)29(34)31(26)19-20-13-15-30-16-14-20/h6-16,18,26,32H,3-5,17,19H2,1-2H3
InChIKeyNZPUXVGLZHHCEE-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.28
Rot. Bonds10

About 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4630020) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4630020
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccncc2)cc1OCC
InChIInChI=1S/C29H30N2O5/c1-3-5-17-36-23-12-11-22(18-24(23)35-4-2)26-25(27(32)21-9-7-6-8-10-21)28(33)29(34)31(26)19-20-13-15-30-16-14-20/h6-16,18,26,32H,3-5,17,19H2,1-2H3
InChIKeyNZPUXVGLZHHCEE-UHFFFAOYSA-N
XLogP5.28
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6119169
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6169906
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3417249
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4630607
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6169390
5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3412621
5-(3-ethoxy-4-propoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4635510
(4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 98101523
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170077
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6197647
(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168917
5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3269265

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 4630020) is 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccncc2)cc1OCC.
What is the InChIKey of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NZPUXVGLZHHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-3-5-17-36-23-12-11-22(18-24(23)35-4-2)26-25(27(32)21-9-7-6-8-10-21)28(33)29(34)31(26)19-20-13-15-30-16-14-20/h6-16,18,26,32H,3-5,17,19H2,1-2H3.
What are the key properties of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4630020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).