[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid

C19H23BClNO6 — CID 59046018

IUPAC[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid
SMILESCCOC(=O)C1=C(CO)N(B(C)O)C(C)=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C19H23BClNO6/c1-5-28-19(25)17-14(10-23)22(20(3)26)11(2)15(18(24)27-4)16(17)12-7-6-8-13(21)9-12/h6-9,16,23,26H,5,10H2,1-4H3
InChIKeyUJAHMCPAXAHTNB-UHFFFAOYSA-N
MW407.66 g/mol
LogP2.11
Rot. Bonds6

About [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid

[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid (PubChem CID 59046018) has the molecular formula C19H23BClNO6 and a molecular weight of 407.66 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid
PubChem CID59046018
Molecular FormulaC19H23BClNO6
Molecular Weight407.66 g/mol
Exact Mass407.13
IUPAC Name[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid
SMILESCCOC(=O)C1=C(CO)N(B(C)O)C(C)=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C19H23BClNO6/c1-5-28-19(25)17-14(10-23)22(20(3)26)11(2)15(18(24)27-4)16(17)12-7-6-8-13(21)9-12/h6-9,16,23,26H,5,10H2,1-4H3
InChIKeyUJAHMCPAXAHTNB-UHFFFAOYSA-N
XLogP2.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 151643009
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
dimethyl 4-(3-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 775751
ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
CID 8613933

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid?
The IUPAC name of [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid (CID 59046018) is [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid?
The canonical SMILES for [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid is CCOC(=O)C1=C(CO)N(B(C)O)C(C)=C(C(=O)OC)C1c1cccc(Cl)c1.
What is the InChIKey of [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid?
The InChIKey is UJAHMCPAXAHTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BClNO6/c1-5-28-19(25)17-14(10-23)22(20(3)26)11(2)15(18(24)27-4)16(17)12-7-6-8-13(21)9-12/h6-9,16,23,26H,5,10H2,1-4H3.
What are the key properties of [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid?
[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid has a molecular weight of 407.66 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid is sourced from PubChem (CID 59046018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).