(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C32H35ClN2O4 — CID 108709960

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C32H35ClN2O4/c1-6-34(7-2)23-13-11-22(12-14-23)29-28(30(36)26-19-25(39-8-3)17-18-27(26)33)31(37)32(38)35(29)24-15-9-21(10-16-24)20(4)5/h9-20,29,36H,6-8H2,1-5H3/b30-28+
InChIKeyKXTNVFGEYRYQRN-SJCQXOIGSA-N
MW547.10 g/mol
LogP7.33
Rot. Bonds9

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108709960) has the molecular formula C32H35ClN2O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108709960
Molecular FormulaC32H35ClN2O4
Molecular Weight547.10 g/mol
Exact Mass546.23
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C32H35ClN2O4/c1-6-34(7-2)23-13-11-22(12-14-23)29-28(30(36)26-19-25(39-8-3)17-18-27(26)33)31(37)32(38)35(29)24-15-9-21(10-16-24)20(4)5/h9-20,29,36H,6-8H2,1-5H3/b30-28+
InChIKeyKXTNVFGEYRYQRN-SJCQXOIGSA-N
XLogP7.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 57.33
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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108674592
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720166
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580963
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671895
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108709947
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
CID 108710176
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108717402
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678587
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633461
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679279
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668859

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108709960) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(N(CC)CC)cc2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KXTNVFGEYRYQRN-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35ClN2O4/c1-6-34(7-2)23-13-11-22(12-14-23)29-28(30(36)26-19-25(39-8-3)17-18-27(26)33)31(37)32(38)35(29)24-15-9-21(10-16-24)20(4)5/h9-20,29,36H,6-8H2,1-5H3/b30-28+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.10 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).