[2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

C29H24N2O5 — CID 4921441

IUPAC[2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
SMILESCc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(Cc4cc[nH+]cc4)C3c3ccco3)cc2)c1
InChIInChI=1S/C29H24N2O5/c1-19-4-2-5-21(16-19)18-36-23-9-7-22(8-10-23)27(32)25-26(24-6-3-15-35-24)31(29(34)28(25)33)17-20-11-13-30-14-12-20/h2-16,26,32H,17-18H2,1H3
InChIKeyKFZXIUQXTWHRDD-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.41
Rot. Bonds7

About [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

[2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 4921441) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

Compound Name[2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
PubChem CID4921441
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name[2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
SMILESCc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(Cc4cc[nH+]cc4)C3c3ccco3)cc2)c1
InChIInChI=1S/C29H24N2O5/c1-19-4-2-5-21(16-19)18-36-23-9-7-22(8-10-23)27(32)25-26(24-6-3-15-35-24)31(29(34)28(25)33)17-20-11-13-30-14-12-20/h2-16,26,32H,17-18H2,1H3
InChIKeyKFZXIUQXTWHRDD-UHFFFAOYSA-N
XLogP3.41
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
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

(E)-[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 6229940
[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 4918407
(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6238004
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98345505
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98345765
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608381
(E)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6239252
(5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 41079596
(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41100856
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608372
(E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 6230351

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?
The IUPAC name of [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (CID 4921441) is [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.
What is the SMILES notation for [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?
The canonical SMILES for [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(Cc4cc[nH+]cc4)C3c3ccco3)cc2)c1.
What is the InChIKey of [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?
The InChIKey is KFZXIUQXTWHRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-19-4-2-5-21(16-19)18-36-23-9-7-22(8-10-23)27(32)25-26(24-6-3-15-35-24)31(29(34)28(25)33)17-20-11-13-30-14-12-20/h2-16,26,32H,17-18H2,1H3.
What are the key properties of [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?
[2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 480.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 4921441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).