(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C27H17ClFNO3 — CID 108601319

IUPAC(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2ccccc2c1
InChIInChI=1S/C27H17ClFNO3/c28-20-6-3-7-22(15-20)30-24(17-10-12-21(29)13-11-17)23(26(32)27(30)33)25(31)19-9-8-16-4-1-2-5-18(16)14-19/h1-15,24,31H/b25-23-
InChIKeyAHEVZCZKAPBLLP-BZZOAKBMSA-N
MW457.89 g/mol
LogP6.26
Rot. Bonds3

About (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108601319) has the molecular formula C27H17ClFNO3 and a molecular weight of 457.89 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108601319
Molecular FormulaC27H17ClFNO3
Molecular Weight457.89 g/mol
Exact Mass457.09
IUPAC Name(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2ccccc2c1
InChIInChI=1S/C27H17ClFNO3/c28-20-6-3-7-22(15-20)30-24(17-10-12-21(29)13-11-17)23(26(32)27(30)33)25(31)19-9-8-16-4-1-2-5-18(16)14-19/h1-15,24,31H/b25-23-
InChIKeyAHEVZCZKAPBLLP-BZZOAKBMSA-N
XLogP6.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 56.26
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-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614286
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638129
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642236
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638897
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638982
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678296
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108683232
(4E)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601306
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122815
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680195
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642247

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108601319) is (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc2ccccc2c1.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is AHEVZCZKAPBLLP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H17ClFNO3/c28-20-6-3-7-22(15-20)30-24(17-10-12-21(29)13-11-17)23(26(32)27(30)33)25(31)19-9-8-16-4-1-2-5-18(16)14-19/h1-15,24,31H/b25-23-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 457.89 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108601319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).