diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride

C19H22ClNO4 — CID 71435176

IUPACdiethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride
SMILESCCOC(=O)C(Cc1cccc[nH+]1)(C(=O)OCC)c1ccccc1.[Cl-]
InChIInChI=1S/C19H21NO4.ClH/c1-3-23-17(21)19(18(22)24-4-2,15-10-6-5-7-11-15)14-16-12-8-9-13-20-16;/h5-13H,3-4,14H2,1-2H3;1H
InChIKeyWFPAMNMQXMJMLB-UHFFFAOYSA-N
MW363.84 g/mol
LogP-0.89
Rot. Bonds7

About diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride

diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride (PubChem CID 71435176) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride.

Molecular Properties

Compound Namediethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride
PubChem CID71435176
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Namediethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride
SMILESCCOC(=O)C(Cc1cccc[nH+]1)(C(=O)OCC)c1ccccc1.[Cl-]
InChIInChI=1S/C19H21NO4.ClH/c1-3-23-17(21)19(18(22)24-4-2,15-10-6-5-7-11-15)14-16-12-8-9-13-20-16;/h5-13H,3-4,14H2,1-2H3;1H
InChIKeyWFPAMNMQXMJMLB-UHFFFAOYSA-N
XLogP-0.89
TPSA66.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride?
The IUPAC name of diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride (CID 71435176) is diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride.
What is the SMILES notation for diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride?
The canonical SMILES for diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride is CCOC(=O)C(Cc1cccc[nH+]1)(C(=O)OCC)c1ccccc1.[Cl-].
What is the InChIKey of diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride?
The InChIKey is WFPAMNMQXMJMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.ClH/c1-3-23-17(21)19(18(22)24-4-2,15-10-6-5-7-11-15)14-16-12-8-9-13-20-16;/h5-13H,3-4,14H2,1-2H3;1H.
What are the key properties of diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride?
diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride has a molecular weight of 363.84 g/mol, XLogP of -0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride is sourced from PubChem (CID 71435176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).