(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C27H32N2O5 — CID 28747522

IUPAC(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C27H32N2O5/c1-6-17-33-21-11-9-20(10-12-21)25(30)23-24(19-7-13-22(14-8-19)34-18(2)3)29(16-15-28(4)5)27(32)26(23)31/h6-14,18,24,30H,1,15-17H2,2-5H3/t24-/m1/s1
InChIKeyRSTUQPWIOIPVKN-XMMPIXPASA-N
MW464.56 g/mol
LogP4.02
Rot. Bonds10

About (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28747522) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID28747522
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C27H32N2O5/c1-6-17-33-21-11-9-20(10-12-21)25(30)23-24(19-7-13-22(14-8-19)34-18(2)3)29(16-15-28(4)5)27(32)26(23)31/h6-14,18,24,30H,1,15-17H2,2-5H3/t24-/m1/s1
InChIKeyRSTUQPWIOIPVKN-XMMPIXPASA-N
XLogP4.02
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4511639
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546
1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3850497
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4511647
(4E,5R)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40865227
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767665
4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3823544
(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]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 2951299
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2917616
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135826
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 28764994

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 28747522) is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RSTUQPWIOIPVKN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-17-33-21-11-9-20(10-12-21)25(30)23-24(19-7-13-22(14-8-19)34-18(2)3)29(16-15-28(4)5)27(32)26(23)31/h6-14,18,24,30H,1,15-17H2,2-5H3/t24-/m1/s1.
What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.56 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28747522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).