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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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).