dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate

C19H22ClNO6 — CID 1094441

IUPACdimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C19H22ClNO6/c1-10(2)21-8-12(18(23)26-4)16(13(9-21)19(24)27-5)11-6-14(20)17(22)15(7-11)25-3/h6-10,16,22H,1-5H3
InChIKeyDMLMQLXEOFATRF-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.98
Rot. Bonds5

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

dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1094441) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID1094441
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Namedimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C19H22ClNO6/c1-10(2)21-8-12(18(23)26-4)16(13(9-21)19(24)27-5)11-6-14(20)17(22)15(7-11)25-3/h6-10,16,22H,1-5H3
InChIKeyDMLMQLXEOFATRF-UHFFFAOYSA-N
XLogP2.98
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4H-pyridine-3,5-dicarboxylate
CID 1295689
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026
dimethyl 1-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094439
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
diethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057450
methyl 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19622677
dimethyl 1-cyclopropyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2169192
methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25327662
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382
3-chloro-4-hydroxy-5-methoxybenzohydrazide
CID 67488577
prop-2-enyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7034949

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate (CID 1094441) is dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DMLMQLXEOFATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO6/c1-10(2)21-8-12(18(23)26-4)16(13(9-21)19(24)27-5)11-6-14(20)17(22)15(7-11)25-3/h6-10,16,22H,1-5H3.
What are the key properties of dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 395.84 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1094441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).