diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate

C19H20ClNO4 — CID 155933138

IUPACdiethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4/c1-3-24-18(22)17(19(23)25-4-2)16(14-9-11-21-12-10-14)13-5-7-15(20)8-6-13/h5-12,16-17H,3-4H2,1-2H3
InChIKeyBAYOIWYGTNEECW-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.61
Rot. Bonds7

About diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate

diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate (PubChem CID 155933138) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate
PubChem CID155933138
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namediethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccncc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4/c1-3-24-18(22)17(19(23)25-4-2)16(14-9-11-21-12-10-14)13-5-7-15(20)8-6-13/h5-12,16-17H,3-4H2,1-2H3
InChIKeyBAYOIWYGTNEECW-UHFFFAOYSA-N
XLogP3.61
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate (CID 155933138) is diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccncc1)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate?
The InChIKey is BAYOIWYGTNEECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-3-24-18(22)17(19(23)25-4-2)16(14-9-11-21-12-10-14)13-5-7-15(20)8-6-13/h5-12,16-17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate?
diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate has a molecular weight of 361.83 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate is sourced from PubChem (CID 155933138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).