(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C30H29N3O4 — CID 6188718

IUPAC(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C30H29N3O4/c1-3-4-18-37-23-15-13-22(14-16-23)27-25(28(34)26-20(2)31-24-12-8-9-17-32(24)26)29(35)30(36)33(27)19-21-10-6-5-7-11-21/h5-17,27,34H,3-4,18-19H2,1-2H3/b28-25+
InChIKeySLKPKWYENTWOCC-AZPGRJICSA-N
MW495.58 g/mol
LogP5.44
Rot. Bonds8

About (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6188718) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID6188718
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C30H29N3O4/c1-3-4-18-37-23-15-13-22(14-16-23)27-25(28(34)26-20(2)31-24-12-8-9-17-32(24)26)29(35)30(36)33(27)19-21-10-6-5-7-11-21/h5-17,27,34H,3-4,18-19H2,1-2H3/b28-25+
InChIKeySLKPKWYENTWOCC-AZPGRJICSA-N
XLogP5.44
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.44
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-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6188802
1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4695959
1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695956
1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695963
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6188486
5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 5270403
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6188674
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6188459
(4E)-1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6188716
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6188528
(4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6319452
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319843

Frequently Asked Questions

What is the IUPAC name of (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 6188718) is (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SLKPKWYENTWOCC-AZPGRJICSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-3-4-18-37-23-15-13-22(14-16-23)27-25(28(34)26-20(2)31-24-12-8-9-17-32(24)26)29(35)30(36)33(27)19-21-10-6-5-7-11-21/h5-17,27,34H,3-4,18-19H2,1-2H3/b28-25+.
What are the key properties of (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 495.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6188718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).