(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione

C35H48ClNO5 — CID 6250731

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C35H48ClNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-32(27-20-23-29(41-2)30(25-27)42-3)31(34(39)35(37)40)33(38)26-18-21-28(36)22-19-26/h18-23,25,32,38H,4-17,24H2,1-3H3/b33-31+
InChIKeyXQNVYLGUDWTZJM-QOSDPKFLSA-N
MW598.22 g/mol
LogP9.26
Rot. Bonds19

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione (PubChem CID 6250731) has the molecular formula C35H48ClNO5 and a molecular weight of 598.22 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
PubChem CID6250731
Molecular FormulaC35H48ClNO5
Molecular Weight598.22 g/mol
Exact Mass597.32
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C35H48ClNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-32(27-20-23-29(41-2)30(25-27)42-3)31(34(39)35(37)40)33(38)26-18-21-28(36)22-19-26/h18-23,25,32,38H,4-17,24H2,1-3H3/b33-31+
InChIKeyXQNVYLGUDWTZJM-QOSDPKFLSA-N
XLogP9.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.22
LogP ≤ 59.26
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

(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381239
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605787
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615148
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135746
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389467
(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615173
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640621
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione (CID 6250731) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione?
The InChIKey is XQNVYLGUDWTZJM-QOSDPKFLSA-N. The full InChI is InChI=1S/C35H48ClNO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-32(27-20-23-29(41-2)30(25-27)42-3)31(34(39)35(37)40)33(38)26-18-21-28(36)22-19-26/h18-23,25,32,38H,4-17,24H2,1-3H3/b33-31+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione has a molecular weight of 598.22 g/mol, XLogP of 9.26, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione is sourced from PubChem (CID 6250731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).