(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione

C25H29ClN2O4 — CID 108615916

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H29ClN2O4/c1-5-6-7-14-28-22(16-8-11-18(12-9-16)27(2)3)21(24(30)25(28)31)23(29)19-15-17(26)10-13-20(19)32-4/h8-13,15,22,29H,5-7,14H2,1-4H3/b23-21+
InChIKeyZXWOEVFAKZXUGT-XTQSDGFTSA-N
MW456.97 g/mol
LogP5.03
Rot. Bonds8

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108615916) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
PubChem CID108615916
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H29ClN2O4/c1-5-6-7-14-28-22(16-8-11-18(12-9-16)27(2)3)21(24(30)25(28)31)23(29)19-15-17(26)10-13-20(19)32-4/h8-13,15,22,29H,5-7,14H2,1-4H3/b23-21+
InChIKeyZXWOEVFAKZXUGT-XTQSDGFTSA-N
XLogP5.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581684
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615969
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108641526
(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634819
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620147
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-hexadecylpyrrolidine-2,3-dione
CID 98382758
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636791
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644186
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581690
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580952
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640618

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione (CID 108615916) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)ccc2OC)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is ZXWOEVFAKZXUGT-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-5-6-7-14-28-22(16-8-11-18(12-9-16)27(2)3)21(24(30)25(28)31)23(29)19-15-17(26)10-13-20(19)32-4/h8-13,15,22,29H,5-7,14H2,1-4H3/b23-21+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 456.97 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108615916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).