(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C28H33NO6 — CID 6170940

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CC2CCCO2)ccc1OCCC(C)C
InChIInChI=1S/C28H33NO6/c1-18(2)13-15-35-22-12-11-20(16-23(22)33-3)25-24(26(30)19-8-5-4-6-9-19)27(31)28(32)29(25)17-21-10-7-14-34-21/h4-6,8-9,11-12,16,18,21,25,30H,7,10,13-15,17H2,1-3H3/b26-24+
InChIKeyLSDFRDKYEZLBNK-SHHOIMCASA-N
MW479.57 g/mol
LogP4.72
Rot. Bonds9

About (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6170940) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6170940
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CC2CCCO2)ccc1OCCC(C)C
InChIInChI=1S/C28H33NO6/c1-18(2)13-15-35-22-12-11-20(16-23(22)33-3)25-24(26(30)19-8-5-4-6-9-19)27(31)28(32)29(25)17-21-10-7-14-34-21/h4-6,8-9,11-12,16,18,21,25,30H,7,10,13-15,17H2,1-3H3/b26-24+
InChIKeyLSDFRDKYEZLBNK-SHHOIMCASA-N
XLogP4.72
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128759
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27301261
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27304262
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4634219
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693207
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128745
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170827
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633524
1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4634675
1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 4512549
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6171147

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 6170940) is (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CC2CCCO2)ccc1OCCC(C)C.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is LSDFRDKYEZLBNK-SHHOIMCASA-N. The full InChI is InChI=1S/C28H33NO6/c1-18(2)13-15-35-22-12-11-20(16-23(22)33-3)25-24(26(30)19-8-5-4-6-9-19)27(31)28(32)29(25)17-21-10-7-14-34-21/h4-6,8-9,11-12,16,18,21,25,30H,7,10,13-15,17H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 479.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).