(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C23H25ClN2O6 — CID 6287160

IUPAC(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C23H25ClN2O6/c1-14-3-5-18(32-14)20-19(21(27)15-4-6-17(30-2)16(24)13-15)22(28)23(29)26(20)8-7-25-9-11-31-12-10-25/h3-6,13,20,27H,7-12H2,1-2H3/b21-19+
InChIKeyJKYQWTVNBSNOHM-XUTLUUPISA-N
MW460.91 g/mol
LogP0.39
Rot. Bonds6

About (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6287160) has the molecular formula C23H25ClN2O6 and a molecular weight of 460.91 g/mol. Its IUPAC name is (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID6287160
Molecular FormulaC23H25ClN2O6
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Name(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C23H25ClN2O6/c1-14-3-5-18(32-14)20-19(21(27)15-4-6-17(30-2)16(24)13-15)22(28)23(29)26(20)8-7-25-9-11-31-12-10-25/h3-6,13,20,27H,7-12H2,1-2H3/b21-19+
InChIKeyJKYQWTVNBSNOHM-XUTLUUPISA-N
XLogP0.39
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 50.39
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

(E)-(3-chloro-4-methoxyphenyl)-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6303688
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6238877
(3-chloro-4-methoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4537920
(3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4024416
(3-chloro-4-methoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 3894813
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1288761
[2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3437002
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6247509
(E)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6246994
[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5122984
(E)-(4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6380996

Frequently Asked Questions

What is the IUPAC name of (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6287160) is (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(C)o2)cc1Cl.
What is the InChIKey of (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is JKYQWTVNBSNOHM-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25ClN2O6/c1-14-3-5-18(32-14)20-19(21(27)15-4-6-17(30-2)16(24)13-15)22(28)23(29)26(20)8-7-25-9-11-31-12-10-25/h3-6,13,20,27H,7-12H2,1-2H3/b21-19+.
What are the key properties of (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 460.91 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).