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

C29H25NO5 — CID 108597433

IUPAC(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H25NO5/c1-18(2)35-21-14-12-20(13-15-21)27(31)25-26(24-11-5-8-19-7-3-4-10-23(19)24)30(29(33)28(25)32)17-22-9-6-16-34-22/h3-16,18,26,31H,17H2,1-2H3/b27-25-
InChIKeyNULRHUUGMPRUHM-RFBIWTDZSA-N
MW467.52 g/mol
LogP5.84
Rot. Bonds6

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

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108597433) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108597433
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H25NO5/c1-18(2)35-21-14-12-20(13-15-21)27(31)25-26(24-11-5-8-19-7-3-4-10-23(19)24)30(29(33)28(25)32)17-22-9-6-16-34-22/h3-16,18,26,31H,17H2,1-2H3/b27-25-
InChIKeyNULRHUUGMPRUHM-RFBIWTDZSA-N
XLogP5.84
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.84
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-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597388
(4Z)-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645211
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98112353
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597440
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3300578
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98378425
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651386
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 1307510
5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3634979
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651417
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108655858

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108597433) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc3ccccc23)cc1.
What is the InChIKey of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is NULRHUUGMPRUHM-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H25NO5/c1-18(2)35-21-14-12-20(13-15-21)27(31)25-26(24-11-5-8-19-7-3-4-10-23(19)24)30(29(33)28(25)32)17-22-9-6-16-34-22/h3-16,18,26,31H,17H2,1-2H3/b27-25-.
What are the key properties of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 467.52 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).