(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

C27H33FN2O5 — CID 28800667

IUPAC(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC
InChIInChI=1S/C27H33FN2O5/c1-5-16-35-21-13-10-19(17-22(21)34-4)24-23(25(31)18-8-11-20(28)12-9-18)26(32)27(33)30(24)15-14-29(6-2)7-3/h8-13,17,24,31H,5-7,14-16H2,1-4H3/t24-/m0/s1
InChIKeyOSUWXFKYCRFYSE-DEOSSOPVSA-N
MW484.57 g/mol
LogP4.39
Rot. Bonds11

About (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28800667) has the molecular formula C27H33FN2O5 and a molecular weight of 484.57 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28800667
Molecular FormulaC27H33FN2O5
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC
InChIInChI=1S/C27H33FN2O5/c1-5-16-35-21-13-10-19(17-22(21)34-4)24-23(25(31)18-8-11-20(28)12-9-18)26(32)27(33)30(24)15-14-29(6-2)7-3/h8-13,17,24,31H,5-7,14-16H2,1-4H3/t24-/m0/s1
InChIKeyOSUWXFKYCRFYSE-DEOSSOPVSA-N
XLogP4.39
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378407
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765142
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118045
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118484
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118479
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40923112
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98375643
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4149451
(4E,5R)-1-[2-(diethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98377911
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28798003
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 6117853
1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3592174

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 28800667) is (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OSUWXFKYCRFYSE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33FN2O5/c1-5-16-35-21-13-10-19(17-22(21)34-4)24-23(25(31)18-8-11-20(28)12-9-18)26(32)27(33)30(24)15-14-29(6-2)7-3/h8-13,17,24,31H,5-7,14-16H2,1-4H3/t24-/m0/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 484.57 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28800667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).