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

C27H23ClFNO4 — CID 108601184

IUPAC(4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C27H23ClFNO4/c1-16(2)15-34-22-5-3-4-18(14-22)25(31)23-24(17-6-10-20(29)11-7-17)30(27(33)26(23)32)21-12-8-19(28)9-13-21/h3-14,16,24,31H,15H2,1-2H3/b25-23-
InChIKeyOYTPYOUWPJQCMQ-BZZOAKBMSA-N
MW479.94 g/mol
LogP6.14
Rot. Bonds6

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

(4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108601184) has the molecular formula C27H23ClFNO4 and a molecular weight of 479.94 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108601184
Molecular FormulaC27H23ClFNO4
Molecular Weight479.94 g/mol
Exact Mass479.13
IUPAC Name(4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C27H23ClFNO4/c1-16(2)15-34-22-5-3-4-18(14-22)25(31)23-24(17-6-10-20(29)11-7-17)30(27(33)26(23)32)21-12-8-19(28)9-13-21/h3-14,16,24,31H,15H2,1-2H3/b25-23-
InChIKeyOYTPYOUWPJQCMQ-BZZOAKBMSA-N
XLogP6.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 56.14
H-Bond Donors ≤ 51
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

(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108678764
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616435
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108717737
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677378
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108674769
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639708
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697889
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638339
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584122
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108715823
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633203
(4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684308

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108601184) is (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(F)cc2)c1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is OYTPYOUWPJQCMQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23ClFNO4/c1-16(2)15-34-22-5-3-4-18(14-22)25(31)23-24(17-6-10-20(29)11-7-17)30(27(33)26(23)32)21-12-8-19(28)9-13-21/h3-14,16,24,31H,15H2,1-2H3/b25-23-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 479.94 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).