[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate

C27H32N2O6 — CID 5094980

IUPAC[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2cccc(OC)c2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O6/c1-5-28(6-2)15-8-16-29-23(18-11-13-19(14-12-18)27(33)35-4)22(25(31)26(29)32)24(30)20-9-7-10-21(17-20)34-3/h7,9-14,17,23,30H,5-6,8,15-16H2,1-4H3
InChIKeyYVEMTHNLQHWHRK-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.02
Rot. Bonds10

About [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate

[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate (PubChem CID 5094980) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate.

Molecular Properties

Compound Name[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
PubChem CID5094980
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2cccc(OC)c2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O6/c1-5-28(6-2)15-8-16-29-23(18-11-13-19(14-12-18)27(33)35-4)22(25(31)26(29)32)24(30)20-9-7-10-21(17-20)34-3/h7,9-14,17,23,30H,5-6,8,15-16H2,1-4H3
InChIKeyYVEMTHNLQHWHRK-UHFFFAOYSA-N
XLogP1.02
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.02
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

(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3924854
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 4032263
(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6078237
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3538832
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6381577
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6311033
methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3723998
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4026752
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 3326335
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 7460676
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548

Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate?
The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate (CID 5094980) is [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate.
What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate?
The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2cccc(OC)c2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate?
The InChIKey is YVEMTHNLQHWHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-5-28(6-2)15-8-16-29-23(18-11-13-19(14-12-18)27(33)35-4)22(25(31)26(29)32)24(30)20-9-7-10-21(17-20)34-3/h7,9-14,17,23,30H,5-6,8,15-16H2,1-4H3.
What are the key properties of [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate?
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate has a molecular weight of 480.56 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate is sourced from PubChem (CID 5094980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).