(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H27ClN2O4 — CID 6171265

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C28H27ClN2O4/c1-28(2,3)20-10-7-18(8-11-20)24-23(25(32)19-9-12-22(35-4)21(29)14-19)26(33)27(34)31(24)16-17-6-5-13-30-15-17/h5-15,24,32H,16H2,1-4H3/b25-23+
InChIKeyAQWQDUZQICOBAW-WJTDDFOZSA-N
MW490.99 g/mol
LogP5.66
Rot. Bonds5

About (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6171265) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6171265
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C28H27ClN2O4/c1-28(2,3)20-10-7-18(8-11-20)24-23(25(32)19-9-12-22(35-4)21(29)14-19)26(33)27(34)31(24)16-17-6-5-13-30-15-17/h5-15,24,32H,16H2,1-4H3/b25-23+
InChIKeyAQWQDUZQICOBAW-WJTDDFOZSA-N
XLogP5.66
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108717928
5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5132274
(5R)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301809
(5S)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301811
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108617190
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695289
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312187
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108602275
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594222
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5437459
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6171265) is (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is AQWQDUZQICOBAW-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-28(2,3)20-10-7-18(8-11-20)24-23(25(32)19-9-12-22(35-4)21(29)14-19)26(33)27(34)31(24)16-17-6-5-13-30-15-17/h5-15,24,32H,16H2,1-4H3/b25-23+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 490.99 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6171265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).