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

C29H21ClFNO3 — CID 108683232

IUPAC(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C29H21ClFNO3/c1-2-17-7-9-19(10-8-17)26-25(27(33)21-12-11-18-5-3-4-6-20(18)15-21)28(34)29(35)32(26)22-13-14-24(31)23(30)16-22/h3-16,26,33H,2H2,1H3/b27-25-
InChIKeyPSOHISJXRSWOLC-RFBIWTDZSA-N
MW485.94 g/mol
LogP6.82
Rot. Bonds4

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

(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683232) has the molecular formula C29H21ClFNO3 and a molecular weight of 485.94 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108683232
Molecular FormulaC29H21ClFNO3
Molecular Weight485.94 g/mol
Exact Mass485.12
IUPAC Name(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C29H21ClFNO3/c1-2-17-7-9-19(10-8-17)26-25(27(33)21-12-11-18-5-3-4-6-20(18)15-21)28(34)29(35)32(26)22-13-14-24(31)23(30)16-22/h3-16,26,33H,2H2,1H3/b27-25-
InChIKeyPSOHISJXRSWOLC-RFBIWTDZSA-N
XLogP6.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 56.82
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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683193
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108683197
(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108682971
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108683205
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108683206
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638005
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638982
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667394
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683222
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108601319
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665517

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108683232) is (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is PSOHISJXRSWOLC-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H21ClFNO3/c1-2-17-7-9-19(10-8-17)26-25(27(33)21-12-11-18-5-3-4-6-20(18)15-21)28(34)29(35)32(26)22-13-14-24(31)23(30)16-22/h3-16,26,33H,2H2,1H3/b27-25-.
What are the key properties of (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 485.94 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).