(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C27H25BrN2O4 — CID 108674370

IUPAC(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccncc2)cc1
InChIInChI=1S/C27H25BrN2O4/c1-2-3-4-17-34-22-11-5-19(6-12-22)25(31)23-24(18-13-15-29-16-14-18)30(27(33)26(23)32)21-9-7-20(28)8-10-21/h5-16,24,31H,2-4,17H2,1H3/b25-23-
InChIKeyFACFLHRNBYLTPJ-BZZOAKBMSA-N
MW521.41 g/mol
LogP6.04
Rot. Bonds8

About (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108674370) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108674370
Molecular FormulaC27H25BrN2O4
Molecular Weight521.41 g/mol
Exact Mass520.10
IUPAC Name(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccncc2)cc1
InChIInChI=1S/C27H25BrN2O4/c1-2-3-4-17-34-22-11-5-19(6-12-22)25(31)23-24(18-13-15-29-16-14-18)30(27(33)26(23)32)21-9-7-20(28)8-10-21/h5-16,24,31H,2-4,17H2,1H3/b25-23-
InChIKeyFACFLHRNBYLTPJ-BZZOAKBMSA-N
XLogP6.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632717
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678537
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
4-[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678454
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720640
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633411
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108581001
(4Z)-1-[4-(diethylamino)phenyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705624
(4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108709912
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669240

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108674370) is (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccncc2)cc1.
What is the InChIKey of (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FACFLHRNBYLTPJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-2-3-4-17-34-22-11-5-19(6-12-22)25(31)23-24(18-13-15-29-16-14-18)30(27(33)26(23)32)21-9-7-20(28)8-10-21/h5-16,24,31H,2-4,17H2,1H3/b25-23-.
What are the key properties of (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 521.41 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-bromophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108674370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).