(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C26H25NO5 — CID 108664002

IUPAC(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C26H25NO5/c1-3-4-13-27-23(18-11-12-21(32-2)20(28)15-18)22(25(30)26(27)31)24(29)19-10-9-16-7-5-6-8-17(16)14-19/h5-12,14-15,23,28-29H,3-4,13H2,1-2H3/b24-22-
InChIKeyODUWPNXUEHXBAP-GYHWCHFESA-N
MW431.49 g/mol
LogP4.78
Rot. Bonds6

About (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108664002) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108664002
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C26H25NO5/c1-3-4-13-27-23(18-11-12-21(32-2)20(28)15-18)22(25(30)26(27)31)24(29)19-10-9-16-7-5-6-8-17(16)14-19/h5-12,14-15,23,28-29H,3-4,13H2,1-2H3/b24-22-
InChIKeyODUWPNXUEHXBAP-GYHWCHFESA-N
XLogP4.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
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)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108663985
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664000
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108664006
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703462
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612779
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635852
(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108663957
(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615173
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640621
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617677

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108664002) is (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OC)c(O)c1.
What is the InChIKey of (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ODUWPNXUEHXBAP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-4-13-27-23(18-11-12-21(32-2)20(28)15-18)22(25(30)26(27)31)24(29)19-10-9-16-7-5-6-8-17(16)14-19/h5-12,14-15,23,28-29H,3-4,13H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 431.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108664002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).