(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108703746

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(CC)cc2)ccc1OC
InChIInChI=1S/C29H28ClNO6/c1-5-17-7-11-20(12-8-17)31-26(18-9-13-23(36-4)24(15-18)37-6-2)25(28(33)29(31)34)27(32)21-16-19(30)10-14-22(21)35-3/h7-16,26,32H,5-6H2,1-4H3/b27-25+
InChIKeyPWDUTHGCDMOZAJ-IMVLJIQESA-N
MW522.00 g/mol
LogP5.94
Rot. Bonds8

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108703746) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108703746
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(CC)cc2)ccc1OC
InChIInChI=1S/C29H28ClNO6/c1-5-17-7-11-20(12-8-17)31-26(18-9-13-23(36-4)24(15-18)37-6-2)25(28(33)29(31)34)27(32)21-16-19(30)10-14-22(21)35-3/h7-16,26,32H,5-6H2,1-4H3/b27-25+
InChIKeyPWDUTHGCDMOZAJ-IMVLJIQESA-N
XLogP5.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703799
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703766
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703758
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703774
2-[4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683516
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703831
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677798
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704703
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704235
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715460

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108703746) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(CC)cc2)ccc1OC.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is PWDUTHGCDMOZAJ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-5-17-7-11-20(12-8-17)31-26(18-9-13-23(36-4)24(15-18)37-6-2)25(28(33)29(31)34)27(32)21-16-19(30)10-14-22(21)35-3/h7-16,26,32H,5-6H2,1-4H3/b27-25+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).