(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

C31H32ClNO5 — CID 6170077

IUPAC(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
InChIInChI=1S/C31H32ClNO5/c1-3-5-9-18-38-25-17-14-23(19-26(25)37-4-2)28-27(29(34)22-12-15-24(32)16-13-22)30(35)31(36)33(28)20-21-10-7-6-8-11-21/h6-8,10-17,19,28,34H,3-5,9,18,20H2,1-2H3/b29-27+
InChIKeyIRYQMFRJNSDCED-ORIPQNMZSA-N
MW534.05 g/mol
LogP6.93
Rot. Bonds11

About (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170077) has the molecular formula C31H32ClNO5 and a molecular weight of 534.05 g/mol. Its IUPAC name is (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6170077
Molecular FormulaC31H32ClNO5
Molecular Weight534.05 g/mol
Exact Mass533.20
IUPAC Name(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
InChIInChI=1S/C31H32ClNO5/c1-3-5-9-18-38-25-17-14-23(19-26(25)37-4-2)28-27(29(34)22-12-15-24(32)16-13-22)30(35)31(36)33(28)20-21-10-7-6-8-11-21/h6-8,10-17,19,28,34H,3-5,9,18,20H2,1-2H3/b29-27+
InChIKeyIRYQMFRJNSDCED-ORIPQNMZSA-N
XLogP6.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 56.93
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)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6170014
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6169906
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4631692
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6169390
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6169491
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6169977
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4630020
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3417249
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6119169
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631860

Frequently Asked Questions

What is the IUPAC name of (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6170077) is (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OCC.
What is the InChIKey of (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IRYQMFRJNSDCED-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32ClNO5/c1-3-5-9-18-38-25-17-14-23(19-26(25)37-4-2)28-27(29(34)22-12-15-24(32)16-13-22)30(35)31(36)33(28)20-21-10-7-6-8-11-21/h6-8,10-17,19,28,34H,3-5,9,18,20H2,1-2H3/b29-27+.
What are the key properties of (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 534.05 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).