(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C26H29NO5 — CID 108614499

IUPAC(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2OC)c1
InChIInChI=1S/C26H29NO5/c1-3-32-19-13-9-10-17(16-19)24(28)22-23(20-14-7-8-15-21(20)31-2)27(26(30)25(22)29)18-11-5-4-6-12-18/h7-10,13-16,18,23,28H,3-6,11-12H2,1-2H3/b24-22-
InChIKeyPHIRYRJOQRCAOY-GYHWCHFESA-N
MW435.52 g/mol
LogP4.85
Rot. Bonds6

About (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614499) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614499
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2OC)c1
InChIInChI=1S/C26H29NO5/c1-3-32-19-13-9-10-17(16-19)24(28)22-23(20-14-7-8-15-21(20)31-2)27(26(30)25(22)29)18-11-5-4-6-12-18/h7-10,13-16,18,23,28H,3-6,11-12H2,1-2H3/b24-22-
InChIKeyPHIRYRJOQRCAOY-GYHWCHFESA-N
XLogP4.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.85
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)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636891
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623908
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580623
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614535
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614725
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579026
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108596586
(4E)-1-cyclohexyl-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614555
(4Z)-1-cyclopentyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615073
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662650

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614499) is (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2OC)c1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PHIRYRJOQRCAOY-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-32-19-13-9-10-17(16-19)24(28)22-23(20-14-7-8-15-21(20)31-2)27(26(30)25(22)29)18-11-5-4-6-12-18/h7-10,13-16,18,23,28H,3-6,11-12H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).