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

C27H32N2O4 — CID 108581645

IUPAC(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H32N2O4/c1-4-33-22-16-12-19(13-17-22)25(30)23-24(18-10-14-20(15-11-18)28(2)3)29(27(32)26(23)31)21-8-6-5-7-9-21/h10-17,21,24,30H,4-9H2,1-3H3/b25-23-
InChIKeyZNBNJZMMKVIGCC-BZZOAKBMSA-N
MW448.56 g/mol
LogP4.91
Rot. Bonds6

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

(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108581645) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108581645
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H32N2O4/c1-4-33-22-16-12-19(13-17-22)25(30)23-24(18-10-14-20(15-11-18)28(2)3)29(27(32)26(23)31)21-8-6-5-7-9-21/h10-17,21,24,30H,4-9H2,1-3H3/b25-23-
InChIKeyZNBNJZMMKVIGCC-BZZOAKBMSA-N
XLogP4.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-1-cyclohexyl-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595346
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108581609
(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644147
(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586412
(4Z)-1-cyclopentyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108616069
(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108581634
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645553
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108581604
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108581645) is (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is ZNBNJZMMKVIGCC-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-33-22-16-12-19(13-17-22)25(30)23-24(18-10-14-20(15-11-18)28(2)3)29(27(32)26(23)31)21-8-6-5-7-9-21/h10-17,21,24,30H,4-9H2,1-3H3/b25-23-.
What are the key properties of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 448.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108581645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).