(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C32H35NO5 — CID 108679589

IUPAC(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C32H35NO5/c1-7-37-26-10-8-9-25(18-26)33-29(23-13-11-22(12-14-23)19(2)3)28(31(35)32(33)36)30(34)24-15-16-27(21(6)17-24)38-20(4)5/h8-20,29,34H,7H2,1-6H3/b30-28-
InChIKeyFOHBRMJZMGHDMQ-HYOGKJQXSA-N
MW513.63 g/mol
LogP6.93
Rot. Bonds8

About (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679589) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108679589
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C32H35NO5/c1-7-37-26-10-8-9-25(18-26)33-29(23-13-11-22(12-14-23)19(2)3)28(31(35)32(33)36)30(34)24-15-16-27(21(6)17-24)38-20(4)5/h8-20,29,34H,7H2,1-6H3/b30-28-
InChIKeyFOHBRMJZMGHDMQ-HYOGKJQXSA-N
XLogP6.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.93
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)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679566
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720136
(4E)-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676038
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596248
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679554
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679557
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679532
(4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108704335
(4E)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108717179
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108710015
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668299

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679589) is (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C2c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FOHBRMJZMGHDMQ-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H35NO5/c1-7-37-26-10-8-9-25(18-26)33-29(23-13-11-22(12-14-23)19(2)3)28(31(35)32(33)36)30(34)24-15-16-27(21(6)17-24)38-20(4)5/h8-20,29,34H,7H2,1-6H3/b30-28-.
What are the key properties of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).