(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C28H29NO4 — CID 108637409

IUPAC(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1cccc2ccccc12
InChIInChI=1S/C28H29NO4/c1-4-5-16-29-25(23-15-9-11-19-10-6-7-14-22(19)23)24(27(31)28(29)32)26(30)20-12-8-13-21(17-20)33-18(2)3/h6-15,17-18,25,30H,4-5,16H2,1-3H3/b26-24-
InChIKeyKSWCJICYPOSWQN-LCUIJRPUSA-N
MW443.54 g/mol
LogP5.85
Rot. Bonds7

About (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108637409) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108637409
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1cccc2ccccc12
InChIInChI=1S/C28H29NO4/c1-4-5-16-29-25(23-15-9-11-19-10-6-7-14-22(19)23)24(27(31)28(29)32)26(30)20-12-8-13-21(17-20)33-18(2)3/h6-15,17-18,25,30H,4-5,16H2,1-3H3/b26-24-
InChIKeyKSWCJICYPOSWQN-LCUIJRPUSA-N
XLogP5.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.85
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)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637489
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 44866231
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612814
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621089
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644450
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645801
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621546
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621517
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621139
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646657
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612535

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108637409) is (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1cccc2ccccc12.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is KSWCJICYPOSWQN-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO4/c1-4-5-16-29-25(23-15-9-11-19-10-6-7-14-22(19)23)24(27(31)28(29)32)26(30)20-12-8-13-21(17-20)33-18(2)3/h6-15,17-18,25,30H,4-5,16H2,1-3H3/b26-24-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 443.54 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108637409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).