(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O5 — CID 108578117

IUPAC(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2Cc2ccccn2)c1
InChIInChI=1S/C27H26N2O5/c1-16-12-17(2)26(34-4)21(13-16)24(30)22-23(18-8-7-10-20(14-18)33-3)29(27(32)25(22)31)15-19-9-5-6-11-28-19/h5-14,23,30H,15H2,1-4H3/b24-22+
InChIKeyPJZNYORSOFQKFC-ZNTNEXAZSA-N
MW458.51 g/mol
LogP4.34
Rot. Bonds6

About (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108578117) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108578117
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2Cc2ccccn2)c1
InChIInChI=1S/C27H26N2O5/c1-16-12-17(2)26(34-4)21(13-16)24(30)22-23(18-8-7-10-20(14-18)33-3)29(27(32)25(22)31)15-19-9-5-6-11-28-19/h5-14,23,30H,15H2,1-4H3/b24-22+
InChIKeyPJZNYORSOFQKFC-ZNTNEXAZSA-N
XLogP4.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.34
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

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693922
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108640013
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578202
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659960
4-[[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689526
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604181
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619384
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702478
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693982
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693948
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584911
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576533

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108578117) is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2Cc2ccccn2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PJZNYORSOFQKFC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-12-17(2)26(34-4)21(13-16)24(30)22-23(18-8-7-10-20(14-18)33-3)29(27(32)25(22)31)15-19-9-5-6-11-28-19/h5-14,23,30H,15H2,1-4H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).