(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C27H30FNO4 — CID 108646043

IUPAC(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccccc2F)cc1C(C)(C)C
InChIInChI=1S/C27H30FNO4/c1-27(2,3)19-15-16(13-14-21(19)33-4)24(30)22-23(18-11-7-8-12-20(18)28)29(26(32)25(22)31)17-9-5-6-10-17/h7-8,11-15,17,23,30H,5-6,9-10H2,1-4H3/b24-22+
InChIKeyBVLDNKIAJVLYEL-ZNTNEXAZSA-N
MW451.54 g/mol
LogP5.50
Rot. Bonds4

About (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108646043) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108646043
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccccc2F)cc1C(C)(C)C
InChIInChI=1S/C27H30FNO4/c1-27(2,3)19-15-16(13-14-21(19)33-4)24(30)22-23(18-11-7-8-12-20(18)28)29(26(32)25(22)31)17-9-5-6-10-17/h7-8,11-15,17,23,30H,5-6,9-10H2,1-4H3/b24-22+
InChIKeyBVLDNKIAJVLYEL-ZNTNEXAZSA-N
XLogP5.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.50
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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657011
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623904
(4E)-1-cyclopentyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646050
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione
CID 108640829
(4Z)-1-cyclopentyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615073
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108645600
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646056
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651790
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551
(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645575
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680662
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645553

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108646043) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccccc2F)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is BVLDNKIAJVLYEL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-27(2,3)19-15-16(13-14-21(19)33-4)24(30)22-23(18-11-7-8-12-20(18)28)29(26(32)25(22)31)17-9-5-6-10-17/h7-8,11-15,17,23,30H,5-6,9-10H2,1-4H3/b24-22+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 451.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).