4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

C27H27N2O3+ — CID 4078925

IUPAC4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-17(2)20-10-12-21(13-11-20)24-23(25(30)22-8-6-18(3)7-9-22)26(31)27(32)29(24)16-19-5-4-14-28-15-19/h4-15,17,24,30H,16H2,1-3H3/p+1
InChIKeyYYGFVIGXAHEPGJ-UHFFFAOYSA-O
MW427.52 g/mol
LogP4.55
Rot. Bonds5

About 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4078925) has the molecular formula C27H27N2O3+ and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4078925
Molecular FormulaC27H27N2O3+
Molecular Weight427.52 g/mol
Exact Mass427.20
IUPAC Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H26N2O3/c1-17(2)20-10-12-21(13-11-20)24-23(25(30)22-8-6-18(3)7-9-22)26(31)27(32)29(24)16-19-5-4-14-28-15-19/h4-15,17,24,30H,16H2,1-3H3/p+1
InChIKeyYYGFVIGXAHEPGJ-UHFFFAOYSA-O
XLogP4.55
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27304865
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4054157
(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98166689
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6064084
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6996380
(4E,5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98307367
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758611
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98377561
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3396333
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (CID 4078925) is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YYGFVIGXAHEPGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N2O3/c1-17(2)20-10-12-21(13-11-20)24-23(25(30)22-8-6-18(3)7-9-22)26(31)27(32)29(24)16-19-5-4-14-28-15-19/h4-15,17,24,30H,16H2,1-3H3/p+1.
What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 427.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4078925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).