4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H31N3O4 — CID 3316291

IUPAC4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H31N3O4/c1-4-5-16-36-24-10-6-9-22(17-24)27(33)25-26(21-11-13-23(14-12-21)31(2)3)32(29(35)28(25)34)19-20-8-7-15-30-18-20/h6-15,17-18,26,33H,4-5,16,19H2,1-3H3
InChIKeySIPXUBQXNRODBM-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.95
Rot. Bonds9

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3316291) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3316291
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H31N3O4/c1-4-5-16-36-24-10-6-9-22(17-24)27(33)25-26(21-11-13-23(14-12-21)31(2)3)32(29(35)28(25)34)19-20-8-7-15-30-18-20/h6-15,17-18,26,33H,4-5,16,19H2,1-3H3
InChIKeySIPXUBQXNRODBM-UHFFFAOYSA-N
XLogP4.95
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314116
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3312281
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314256
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3302513
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304776
(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6301615
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477632
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312220
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98345528
(5R)-5-(4-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 9497823
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108642880

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3316291) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is SIPXUBQXNRODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-5-16-36-24-10-6-9-22(17-24)27(33)25-26(21-11-13-23(14-12-21)31(2)3)32(29(35)28(25)34)19-20-8-7-15-30-18-20/h6-15,17-18,26,33H,4-5,16,19H2,1-3H3.
What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3316291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).