(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H35NO4 — CID 108649476

IUPAC(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(CC)cc2)cc1C
InChIInChI=1S/C29H35NO4/c1-4-17-34-24-16-15-22(18-19(24)3)27(31)25-26(21-13-11-20(5-2)12-14-21)30(29(33)28(25)32)23-9-7-6-8-10-23/h11-16,18,23,26,31H,4-10,17H2,1-3H3/b27-25-
InChIKeyMQFSJYZECQJPLS-RFBIWTDZSA-N
MW461.60 g/mol
LogP6.10
Rot. Bonds7

About (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108649476) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108649476
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(CC)cc2)cc1C
InChIInChI=1S/C29H35NO4/c1-4-17-34-24-16-15-22(18-19(24)3)27(31)25-26(21-13-11-20(5-2)12-14-21)30(29(33)28(25)32)23-9-7-6-8-10-23/h11-16,18,23,26,31H,4-10,17H2,1-3H3/b27-25-
InChIKeyMQFSJYZECQJPLS-RFBIWTDZSA-N
XLogP6.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108649475
(4Z)-1-cyclohexyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631110
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649414
(4Z)-1-cyclopentyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108616069
(4Z)-1-cyclohexyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640181
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580325
(4Z)-1-cyclopentyl-5-(4-ethylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108649994
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644169
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575786
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649143
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4Z)-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710278

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108649476) is (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccc(CC)cc2)cc1C.
What is the InChIKey of (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MQFSJYZECQJPLS-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-17-34-24-16-15-22(18-19(24)3)27(31)25-26(21-13-11-20(5-2)12-14-21)30(29(33)28(25)32)23-9-7-6-8-10-23/h11-16,18,23,26,31H,4-10,17H2,1-3H3/b27-25-.
What are the key properties of (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 461.60 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).