(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO5 — CID 108683716

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C29H28ClNO5/c1-5-18-6-8-19(9-7-18)26-25(27(32)20-10-15-24(35-4)23(30)16-20)28(33)29(34)31(26)21-11-13-22(14-12-21)36-17(2)3/h6-17,26,32H,5H2,1-4H3/b27-25-
InChIKeyNPNBBSRZMCNGLI-RFBIWTDZSA-N
MW506.00 g/mol
LogP6.32
Rot. Bonds7

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108683716) has the molecular formula C29H28ClNO5 and a molecular weight of 506.00 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108683716
Molecular FormulaC29H28ClNO5
Molecular Weight506.00 g/mol
Exact Mass505.17
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C29H28ClNO5/c1-5-18-6-8-19(9-7-18)26-25(27(32)20-10-15-24(35-4)23(30)16-20)28(33)29(34)31(26)21-11-13-22(14-12-21)36-17(2)3/h6-17,26,32H,5H2,1-4H3/b27-25-
InChIKeyNPNBBSRZMCNGLI-RFBIWTDZSA-N
XLogP6.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.32
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)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671046
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638356
(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683708
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108720352
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683711
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665962
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665928
[4-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687626
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706534
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701207

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108683716) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NPNBBSRZMCNGLI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28ClNO5/c1-5-18-6-8-19(9-7-18)26-25(27(32)20-10-15-24(35-4)23(30)16-20)28(33)29(34)31(26)21-11-13-22(14-12-21)36-17(2)3/h6-17,26,32H,5H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.00 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).