(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C31H32FNO5 — CID 108720902

IUPAC(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C31H32FNO5/c1-19(2)37-25-13-7-22(8-14-25)28-27(29(34)23-9-15-26(16-10-23)38-20(3)4)30(35)31(36)33(28)18-17-21-5-11-24(32)12-6-21/h5-16,19-20,28,34H,17-18H2,1-4H3/b29-27+
InChIKeyKAQVNUKKOUCUKQ-ORIPQNMZSA-N
MW517.60 g/mol
LogP6.06
Rot. Bonds9

About (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720902) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108720902
Molecular FormulaC31H32FNO5
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C31H32FNO5/c1-19(2)37-25-13-7-22(8-14-25)28-27(29(34)23-9-15-26(16-10-23)38-20(3)4)30(35)31(36)33(28)18-17-21-5-11-24(32)12-6-21/h5-16,19-20,28,34H,17-18H2,1-4H3/b29-27+
InChIKeyKAQVNUKKOUCUKQ-ORIPQNMZSA-N
XLogP6.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.06
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

1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2917616
2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997711
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720719
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720851
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323972
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 110277028
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3693829
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694995
1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 3684609
(4Z)-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108694893
(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694898
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720902) is (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KAQVNUKKOUCUKQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-19(2)37-25-13-7-22(8-14-25)28-27(29(34)23-9-15-26(16-10-23)38-20(3)4)30(35)31(36)33(28)18-17-21-5-11-24(32)12-6-21/h5-16,19-20,28,34H,17-18H2,1-4H3/b29-27+.
What are the key properties of (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.60 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).