[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C30H40N2O5 — CID 5238257

IUPAC[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C30H40N2O5/c1-7-31(8-2)18-9-19-32-27(22-10-14-24(15-11-22)36-20(3)4)26(29(34)30(32)35)28(33)23-12-16-25(17-13-23)37-21(5)6/h10-17,20-21,27,33H,7-9,18-19H2,1-6H3
InChIKeyYFDVNJXUEUKTRK-UHFFFAOYSA-N
MW508.66 g/mol
LogP2.80
Rot. Bonds12

About [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 5238257) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID5238257
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C30H40N2O5/c1-7-31(8-2)18-9-19-32-27(22-10-14-24(15-11-22)36-20(3)4)26(29(34)30(32)35)28(33)23-12-16-25(17-13-23)37-21(5)6/h10-17,20-21,27,33H,7-9,18-19H2,1-6H3
InChIKeyYFDVNJXUEUKTRK-UHFFFAOYSA-N
XLogP2.80
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
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)-[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-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 3278190
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44664757
(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6056060
[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 5042784
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222841
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4663852
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6389955
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6311033
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3274997

Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 5238257) is [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is YFDVNJXUEUKTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-7-31(8-2)18-9-19-32-27(22-10-14-24(15-11-22)36-20(3)4)26(29(34)30(32)35)28(33)23-12-16-25(17-13-23)37-21(5)6/h10-17,20-21,27,33H,7-9,18-19H2,1-6H3.
What are the key properties of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 508.66 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 5238257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).