(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

C28H27NO5 — CID 108599372

IUPAC(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccccc2)c1
InChIInChI=1S/C28H27NO5/c1-18(2)34-23-14-8-12-21(16-23)26(30)24-25(20-10-5-4-6-11-20)29(28(32)27(24)31)17-19-9-7-13-22(15-19)33-3/h4-16,18,25,30H,17H2,1-3H3/b26-24-
InChIKeyACCASXRUYGLQCX-LCUIJRPUSA-N
MW457.53 g/mol
LogP5.10
Rot. Bonds7

About (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108599372) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108599372
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccccc2)c1
InChIInChI=1S/C28H27NO5/c1-18(2)34-23-14-8-12-21(16-23)26(30)24-25(20-10-5-4-6-11-20)29(28(32)27(24)31)17-19-9-7-13-22(15-19)33-3/h4-16,18,25,30H,17H2,1-3H3/b26-24-
InChIKeyACCASXRUYGLQCX-LCUIJRPUSA-N
XLogP5.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.10
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-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599408
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699920
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699970
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699919
4-[[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689521
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720776
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699951
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694779
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721551
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720809
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634476
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720770

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (CID 108599372) is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccccc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ACCASXRUYGLQCX-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO5/c1-18(2)34-23-14-8-12-21(16-23)26(30)24-25(20-10-5-4-6-11-20)29(28(32)27(24)31)17-19-9-7-13-22(15-19)33-3/h4-16,18,25,30H,17H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108599372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).