(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C32H35NO5 — CID 108718511

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C32H35NO5/c1-19(2)38-24-14-12-23(13-15-24)33-28(21-8-10-22(11-9-21)32(4,5)6)27(30(35)31(33)36)29(34)26-17-16-25(37-7)18-20(26)3/h8-19,28,34H,1-7H3/b29-27-
InChIKeyJNCOVXUZZPKFIE-OHYPFYFLSA-N
MW513.63 g/mol
LogP6.71
Rot. Bonds6

About (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718511) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108718511
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C32H35NO5/c1-19(2)38-24-14-12-23(13-15-24)33-28(21-8-10-22(11-9-21)32(4,5)6)27(30(35)31(33)36)29(34)26-17-16-25(37-7)18-20(26)3/h8-19,28,34H,1-7H3/b29-27-
InChIKeyJNCOVXUZZPKFIE-OHYPFYFLSA-N
XLogP6.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.71
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)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586035
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720421
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718772
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671020
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720440
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720457
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720422
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576160
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665978
(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720435
(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720494

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108718511) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JNCOVXUZZPKFIE-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H35NO5/c1-19(2)38-24-14-12-23(13-15-24)33-28(21-8-10-22(11-9-21)32(4,5)6)27(30(35)31(33)36)29(34)26-17-16-25(37-7)18-20(26)3/h8-19,28,34H,1-7H3/b29-27-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).