(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C27H18BrNO3 — CID 108678296

IUPAC(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2ccccc2)/C1=C(/O)c1ccc2ccccc2c1
InChIInChI=1S/C27H18BrNO3/c28-21-11-6-12-22(16-21)29-24(18-8-2-1-3-9-18)23(26(31)27(29)32)25(30)20-14-13-17-7-4-5-10-19(17)15-20/h1-16,24,30H/b25-23-
InChIKeyDMFPVFQZKHEWPE-BZZOAKBMSA-N
MW484.35 g/mol
LogP6.23
Rot. Bonds3

About (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108678296) has the molecular formula C27H18BrNO3 and a molecular weight of 484.35 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108678296
Molecular FormulaC27H18BrNO3
Molecular Weight484.35 g/mol
Exact Mass483.05
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2ccccc2)/C1=C(/O)c1ccc2ccccc2c1
InChIInChI=1S/C27H18BrNO3/c28-21-11-6-12-22(16-21)29-24(18-8-2-1-3-9-18)23(26(31)27(29)32)25(30)20-14-13-17-7-4-5-10-19(17)15-20/h1-16,24,30H/b25-23-
InChIKeyDMFPVFQZKHEWPE-BZZOAKBMSA-N
XLogP6.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 56.23
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

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638897
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678272
methyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598651
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638129
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638982
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108601319
(4Z)-1-(3-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678303
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575694
(5S)-1-(3-bromophenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41056882
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678247

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108678296) is (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Br)c2)C(c2ccccc2)/C1=C(/O)c1ccc2ccccc2c1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is DMFPVFQZKHEWPE-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H18BrNO3/c28-21-11-6-12-22(16-21)29-24(18-8-2-1-3-9-18)23(26(31)27(29)32)25(30)20-14-13-17-7-4-5-10-19(17)15-20/h1-16,24,30H/b25-23-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 484.35 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).