5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C27H35N3O5 — CID 5261321

IUPAC5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC
InChIInChI=1S/C27H35N3O5/c1-5-7-17-35-21-10-9-20(18-22(21)34-6-2)24-23(25(31)19-11-13-28-14-12-19)26(32)27(33)30(24)16-8-15-29(3)4/h9-14,18,24,31H,5-8,15-17H2,1-4H3
InChIKeyYAAOUAJIZFVYMY-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.03
Rot. Bonds12

About 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5261321) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID5261321
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC
InChIInChI=1S/C27H35N3O5/c1-5-7-17-35-21-10-9-20(18-22(21)34-6-2)24-23(25(31)19-11-13-28-14-12-19)26(32)27(33)30(24)16-8-15-29(3)4/h9-14,18,24,31H,5-8,15-17H2,1-4H3
InChIKeyYAAOUAJIZFVYMY-UHFFFAOYSA-N
XLogP4.03
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3270543
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6286965
5-(4-butoxy-3-ethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4629874
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168587
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3507464
(5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40838736
(4E,5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98378489
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5261325
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4537104
1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5158144
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3416762
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 5261321) is 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC.
What is the InChIKey of 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YAAOUAJIZFVYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-5-7-17-35-21-10-9-20(18-22(21)34-6-2)24-23(25(31)19-11-13-28-14-12-19)26(32)27(33)30(24)16-8-15-29(3)4/h9-14,18,24,31H,5-8,15-17H2,1-4H3.
What are the key properties of 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5261321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).