dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate

C23H22ClNO4 — CID 1201776

IUPACdimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C23H22ClNO4/c1-15(16-9-5-4-6-10-16)25-13-18(22(26)28-2)21(19(14-25)23(27)29-3)17-11-7-8-12-20(17)24/h4-15,21H,1-3H3/t15-/m0/s1
InChIKeyYJBJWRNMIYLDBN-HNNXBMFYSA-N
MW411.89 g/mol
LogP4.61
Rot. Bonds5

About dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1201776) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1201776
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Namedimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C23H22ClNO4/c1-15(16-9-5-4-6-10-16)25-13-18(22(26)28-2)21(19(14-25)23(27)29-3)17-11-7-8-12-20(17)24/h4-15,21H,1-3H3/t15-/m0/s1
InChIKeyYJBJWRNMIYLDBN-HNNXBMFYSA-N
XLogP4.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-(2,3-dimethoxyphenyl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2897941
diethyl 4-(2-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299443
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
dimethyl 1-methyl-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 758730
dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 775751
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
3-O-methyl 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-1,2-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 139902459

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate (CID 1201776) is dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YJBJWRNMIYLDBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-15(16-9-5-4-6-10-16)25-13-18(22(26)28-2)21(19(14-25)23(27)29-3)17-11-7-8-12-20(17)24/h4-15,21H,1-3H3/t15-/m0/s1.
What are the key properties of dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1201776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).