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

C27H18BrNO3 — CID 108678272

IUPAC(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2ccccc2)/C1=C(/O)c1cccc2ccccc12
InChIInChI=1S/C27H18BrNO3/c28-19-12-7-13-20(16-19)29-24(18-9-2-1-3-10-18)23(26(31)27(29)32)25(30)22-15-6-11-17-8-4-5-14-21(17)22/h1-16,24,30H/b25-23-
InChIKeyFXSMWOAKPXLSDT-BZZOAKBMSA-N
MW484.35 g/mol
LogP6.23
Rot. Bonds3

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

(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108678272) 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-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108678272
Molecular FormulaC27H18BrNO3
Molecular Weight484.35 g/mol
Exact Mass483.05
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2ccccc2)/C1=C(/O)c1cccc2ccccc12
InChIInChI=1S/C27H18BrNO3/c28-19-12-7-13-20(16-19)29-24(18-9-2-1-3-10-18)23(26(31)27(29)32)25(30)22-15-6-11-17-8-4-5-14-21(17)22/h1-16,24,30H/b25-23-
InChIKeyFXSMWOAKPXLSDT-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)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678296
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575670
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669490
(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678233
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644906
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632358
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586491
(5S)-1-(3-bromophenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41056882
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638795
(4Z)-1-(3-bromophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673365
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598801

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108678272) is (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Br)c2)C(c2ccccc2)/C1=C(/O)c1cccc2ccccc12.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FXSMWOAKPXLSDT-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H18BrNO3/c28-19-12-7-13-20(16-19)29-24(18-9-2-1-3-10-18)23(26(31)27(29)32)25(30)22-15-6-11-17-8-4-5-14-21(17)22/h1-16,24,30H/b25-23-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-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-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108678272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).