(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C25H30N2O4 — CID 28765966

IUPAC(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h6-13,22,28H,5,14-16H2,1-4H3/t22-/m0/s1
InChIKeyPHIQDIDSQGGZKD-QFIPXVFZSA-N
MW422.53 g/mol
LogP3.77
Rot. Bonds8

About (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28765966) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28765966
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h6-13,22,28H,5,14-16H2,1-4H3/t22-/m0/s1
InChIKeyPHIQDIDSQGGZKD-QFIPXVFZSA-N
XLogP3.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.77
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

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996865
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6292350
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649697
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4512191
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40846051
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione
CID 40845574
2-[(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 6995421
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5389347

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 28765966) is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PHIQDIDSQGGZKD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h6-13,22,28H,5,14-16H2,1-4H3/t22-/m0/s1.
What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28765966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).