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

C26H30FNO5 — CID 108644449

IUPAC(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2F)c1
InChIInChI=1S/C26H30FNO5/c1-16(2)15-33-19-9-7-8-18(14-19)24(29)22-23(20-10-5-6-11-21(20)27)28(26(31)25(22)30)12-13-32-17(3)4/h5-11,14,16-17,23,29H,12-13,15H2,1-4H3/b24-22-
InChIKeyKAHFASNHOMDTTO-GYHWCHFESA-N
MW455.53 g/mol
LogP4.71
Rot. Bonds9

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

(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108644449) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108644449
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2F)c1
InChIInChI=1S/C26H30FNO5/c1-16(2)15-33-19-9-7-8-18(14-19)24(29)22-23(20-10-5-6-11-21(20)27)28(26(31)25(22)30)12-13-32-17(3)4/h5-11,14,16-17,23,29H,12-13,15H2,1-4H3/b24-22-
InChIKeyKAHFASNHOMDTTO-GYHWCHFESA-N
XLogP4.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650522
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644450
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108646993
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631613
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644439
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644501
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645801
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580401
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108617990
1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208115
(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644474
(4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680667

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108644449) is (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccccc2F)c1.
What is the InChIKey of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is KAHFASNHOMDTTO-GYHWCHFESA-N. The full InChI is InChI=1S/C26H30FNO5/c1-16(2)15-33-19-9-7-8-18(14-19)24(29)22-23(20-10-5-6-11-21(20)27)28(26(31)25(22)30)12-13-32-17(3)4/h5-11,14,16-17,23,29H,12-13,15H2,1-4H3/b24-22-.
What are the key properties of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 455.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).