(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C27H30ClNO5 — CID 108595765

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCC2)cc1
InChIInChI=1S/C27H30ClNO5/c1-4-13-34-19-11-9-17(10-12-19)23-22(25(31)27(32)29(23)18-7-5-6-8-18)24(30)20-14-16(2)15-21(28)26(20)33-3/h9-12,14-15,18,23,30H,4-8,13H2,1-3H3/b24-22+
InChIKeyNITAPYUALAWFSY-ZNTNEXAZSA-N
MW483.99 g/mol
LogP5.81
Rot. Bonds7

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108595765) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108595765
Molecular FormulaC27H30ClNO5
Molecular Weight483.99 g/mol
Exact Mass483.18
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCC2)cc1
InChIInChI=1S/C27H30ClNO5/c1-4-13-34-19-11-9-17(10-12-19)23-22(25(31)27(32)29(23)18-7-5-6-8-18)24(30)20-14-16(2)15-21(28)26(20)33-3/h9-12,14-15,18,23,30H,4-8,13H2,1-3H3/b24-22+
InChIKeyNITAPYUALAWFSY-ZNTNEXAZSA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.99
LogP ≤ 55.81
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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636963
(4Z)-1-cyclopentyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595707
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595679
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612455
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660989
(4E)-1-cyclopentyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595742
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595727
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635898
(4E)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613003
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580690
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617360

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 108595765) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2C2CCCC2)cc1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NITAPYUALAWFSY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-4-13-34-19-11-9-17(10-12-19)23-22(25(31)27(32)29(23)18-7-5-6-8-18)24(30)20-14-16(2)15-21(28)26(20)33-3/h9-12,14-15,18,23,30H,4-8,13H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.99 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).