4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C30H39ClN2O4 — CID 3303255

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(OCC)cc1
InChIInChI=1S/C30H39ClN2O4/c1-4-7-18-32(19-8-5-2)20-9-21-33-27(22-12-16-25(17-13-22)37-6-3)26(29(35)30(33)36)28(34)23-10-14-24(31)15-11-23/h10-17,27,34H,4-9,18-21H2,1-3H3
InChIKeyRHKBOPRETWQUBZ-UHFFFAOYSA-N
MW527.11 g/mol
LogP6.45
Rot. Bonds14

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3303255) has the molecular formula C30H39ClN2O4 and a molecular weight of 527.11 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3303255
Molecular FormulaC30H39ClN2O4
Molecular Weight527.11 g/mol
Exact Mass526.26
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(OCC)cc1
InChIInChI=1S/C30H39ClN2O4/c1-4-7-18-32(19-8-5-2)20-9-21-33-27(22-12-16-25(17-13-22)37-6-3)26(29(35)30(33)36)28(34)23-10-14-24(31)15-11-23/h10-17,27,34H,4-9,18-21H2,1-3H3
InChIKeyRHKBOPRETWQUBZ-UHFFFAOYSA-N
XLogP6.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4Z)-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 17038323
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 1323951
(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6113917
5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4162384
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
CID 6088968
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 15995580
(4E)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44859655
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6176753
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4689844

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 3303255) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(OCC)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RHKBOPRETWQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O4/c1-4-7-18-32(19-8-5-2)20-9-21-33-27(22-12-16-25(17-13-22)37-6-3)26(29(35)30(33)36)28(34)23-10-14-24(31)15-11-23/h10-17,27,34H,4-9,18-21H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.11 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3303255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).