4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H27Cl2NO5 — CID 5180473

IUPAC4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)C2c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C25H27Cl2NO5/c1-4-5-11-33-20-9-7-17(13-15(20)2)23(29)21-22(16-6-8-18(26)19(27)14-16)28(10-12-32-3)25(31)24(21)30/h6-9,13-14,22,29H,4-5,10-12H2,1-3H3
InChIKeyBYNFNQYEJCSYQS-UHFFFAOYSA-N
MW492.40 g/mol
LogP5.55
Rot. Bonds9

About 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 5180473) has the molecular formula C25H27Cl2NO5 and a molecular weight of 492.40 g/mol. Its IUPAC name is 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID5180473
Molecular FormulaC25H27Cl2NO5
Molecular Weight492.40 g/mol
Exact Mass491.13
IUPAC Name4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)C2c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C25H27Cl2NO5/c1-4-5-11-33-20-9-7-17(13-15(20)2)23(29)21-22(16-6-8-18(26)19(27)14-16)28(10-12-32-3)25(31)24(21)30/h6-9,13-14,22,29H,4-5,10-12H2,1-3H3
InChIKeyBYNFNQYEJCSYQS-UHFFFAOYSA-N
XLogP5.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811536
(4E,5S)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420515
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98347047
(4E,5R)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420516
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6108904
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40910130
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40910129
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602477
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98348439

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 5180473) is 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)C2c2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is BYNFNQYEJCSYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO5/c1-4-5-11-33-20-9-7-17(13-15(20)2)23(29)21-22(16-6-8-18(26)19(27)14-16)28(10-12-32-3)25(31)24(21)30/h6-9,13-14,22,29H,4-5,10-12H2,1-3H3.
What are the key properties of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 492.40 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5180473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).