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

C27H27NO5 — CID 108615310

IUPAC(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc3ccccc23)C1c1cccc(OC)c1OC
InChIInChI=1S/C27H27NO5/c1-4-5-16-28-23(20-14-9-15-21(32-2)26(20)33-3)22(25(30)27(28)31)24(29)19-13-8-11-17-10-6-7-12-18(17)19/h6-15,23,29H,4-5,16H2,1-3H3/b24-22+
InChIKeyZFJFXKDETSFAJS-ZNTNEXAZSA-N
MW445.52 g/mol
LogP5.08
Rot. Bonds7

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

(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108615310) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108615310
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc3ccccc23)C1c1cccc(OC)c1OC
InChIInChI=1S/C27H27NO5/c1-4-5-16-28-23(20-14-9-15-21(32-2)26(20)33-3)22(25(30)27(28)31)24(29)19-13-8-11-17-10-6-7-12-18(17)19/h6-15,23,29H,4-5,16H2,1-3H3/b24-22+
InChIKeyZFJFXKDETSFAJS-ZNTNEXAZSA-N
XLogP5.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.08
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

(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108580505
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 44866231
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615286
(4E)-1-butyl-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614800
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615284
(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620013
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108620770
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108643494
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651939
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597487
(4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6318178
(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627826

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108615310) is (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cccc3ccccc23)C1c1cccc(OC)c1OC.
What is the InChIKey of (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZFJFXKDETSFAJS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H27NO5/c1-4-5-16-28-23(20-14-9-15-21(32-2)26(20)33-3)22(25(30)27(28)31)24(29)19-13-8-11-17-10-6-7-12-18(17)19/h6-15,23,29H,4-5,16H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 445.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108615310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).