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

C18H20ClNO4 — CID 775751

IUPACdimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNO4/c1-11(2)20-9-14(17(21)23-3)16(15(10-20)18(22)24-4)12-6-5-7-13(19)8-12/h5-11,16H,1-4H3
InChIKeyASADHMBVRWMKJL-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.26
Rot. Bonds4

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

dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 775751) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID775751
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Namedimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNO4/c1-11(2)20-9-14(17(21)23-3)16(15(10-20)18(22)24-4)12-6-5-7-13(19)8-12/h5-11,16H,1-4H3
InChIKeyASADHMBVRWMKJL-UHFFFAOYSA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724
dimethyl 1-methyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 610953
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
diethyl 4-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4131861
dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
methyl 4-(3-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222880
dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate
CID 1201776
dimethyl 1-(4-fluorophenyl)-4-(3-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1261229
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (CID 775751) is dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(Cl)c1.
What is the InChIKey of dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ASADHMBVRWMKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-11(2)20-9-14(17(21)23-3)16(15(10-20)18(22)24-4)12-6-5-7-13(19)8-12/h5-11,16H,1-4H3.
What are the key properties of dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 775751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).