(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C24H26BrNO5 — CID 108620908

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccccc1OC(C)C
InChIInChI=1S/C24H26BrNO5/c1-14(2)31-19-8-6-5-7-17(19)21-20(23(28)24(29)26(21)11-12-30-4)22(27)16-9-10-18(25)15(3)13-16/h5-10,13-14,21,27H,11-12H2,1-4H3/b22-20-
InChIKeyMELVQBAUUJRALL-XDOYNYLZSA-N
MW488.38 g/mol
LogP4.61
Rot. Bonds7

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108620908) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108620908
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccccc1OC(C)C
InChIInChI=1S/C24H26BrNO5/c1-14(2)31-19-8-6-5-7-17(19)21-20(23(28)24(29)26(21)11-12-30-4)22(27)16-9-10-18(25)15(3)13-16/h5-10,13-14,21,27H,11-12H2,1-4H3/b22-20-
InChIKeyMELVQBAUUJRALL-XDOYNYLZSA-N
XLogP4.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.61
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

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585918
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650514
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693487
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585899
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585965
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614227
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108616183
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585882
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585871
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586121
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108620955

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108620908) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccccc1OC(C)C.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MELVQBAUUJRALL-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-14(2)31-19-8-6-5-7-17(19)21-20(23(28)24(29)26(21)11-12-30-4)22(27)16-9-10-18(25)15(3)13-16/h5-10,13-14,21,27H,11-12H2,1-4H3/b22-20-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).