dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate

C19H20ClNO6 — CID 4639150

IUPACdimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO6/c1-11(17(22)25-2)21-9-14(18(23)26-3)16(15(10-21)19(24)27-4)12-5-7-13(20)8-6-12/h5-11,16H,1-4H3
InChIKeyVURXKGWZTHHSDG-UHFFFAOYSA-N
MW393.82 g/mol
LogP2.41
Rot. Bonds5

About dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 4639150) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
PubChem CID4639150
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Namedimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO6/c1-11(17(22)25-2)21-9-14(18(23)26-3)16(15(10-21)19(24)27-4)12-5-7-13(20)8-6-12/h5-11,16H,1-4H3
InChIKeyVURXKGWZTHHSDG-UHFFFAOYSA-N
XLogP2.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 775751
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
dimethyl 4-(4-bromophenyl)-1-[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]-4H-pyridine-3,5-dicarboxylate
CID 1325430
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2948981
dimethyl 4-(4-chlorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1257112
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2949038
dimethyl 4-(4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758715
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1094441
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate (CID 4639150) is dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VURXKGWZTHHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-11(17(22)25-2)21-9-14(18(23)26-3)16(15(10-21)19(24)27-4)12-5-7-13(20)8-6-12/h5-11,16H,1-4H3.
What are the key properties of dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 393.82 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4639150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).