(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C23H22BrNO4 — CID 108617375

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO4/c24-16-10-6-15(7-11-16)21(27)19-20(14-8-12-18(26)13-9-14)25(23(29)22(19)28)17-4-2-1-3-5-17/h6-13,17,20,26-27H,1-5H2/b21-19-
InChIKeyDRCUBHSKJBNSJW-VZCXRCSSSA-N
MW456.34 g/mol
LogP4.91
Rot. Bonds3

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108617375) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108617375
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO4/c24-16-10-6-15(7-11-16)21(27)19-20(14-8-12-18(26)13-9-14)25(23(29)22(19)28)17-4-2-1-3-5-17/h6-13,17,20,26-27H,1-5H2/b21-19-
InChIKeyDRCUBHSKJBNSJW-VZCXRCSSSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
CID 108641736
(4Z)-1-cyclopentyl-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108618111
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617350
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618070
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617371
(4E)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618090
(4Z)-1-cyclohexyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640181
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634590
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596993
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600501

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108617375) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DRCUBHSKJBNSJW-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H22BrNO4/c24-16-10-6-15(7-11-16)21(27)19-20(14-8-12-18(26)13-9-14)25(23(29)22(19)28)17-4-2-1-3-5-17/h6-13,17,20,26-27H,1-5H2/b21-19-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 456.34 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).