1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C27H33FN2O4 — CID 3684609

IUPAC1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H33FN2O4/c1-5-29(6-2)16-7-17-30-24(19-10-14-22(15-11-19)34-18(3)4)23(26(32)27(30)33)25(31)20-8-12-21(28)13-9-20/h8-15,18,24,31H,5-7,16-17H2,1-4H3
InChIKeyWFWCXBLUIYJPNS-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.77
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3684609) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID3684609
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C27H33FN2O4/c1-5-29(6-2)16-7-17-30-24(19-10-14-22(15-11-19)34-18(3)4)23(26(32)27(30)33)25(31)20-8-12-21(28)13-9-20/h8-15,18,24,31H,5-7,16-17H2,1-4H3
InChIKeyWFWCXBLUIYJPNS-UHFFFAOYSA-N
XLogP4.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.77
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

(5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28764004
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323972
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40916940
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28747942
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2917616
(4E)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828262
(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164278
(5S)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7408811
(4E)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720902
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 18812036
1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 660231
(5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28747572

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 3684609) is 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WFWCXBLUIYJPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-5-29(6-2)16-7-17-30-24(19-10-14-22(15-11-19)34-18(3)4)23(26(32)27(30)33)25(31)20-8-12-21(28)13-9-20/h8-15,18,24,31H,5-7,16-17H2,1-4H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.57 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3684609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).