[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate

C20H16N2O4 — CID 9413213

IUPAC[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1ccc(COC(=O)c2cccnc2)cc1)c1cccnc1
InChIInChI=1S/C20H16N2O4/c23-19(17-3-1-9-21-11-17)25-13-15-5-7-16(8-6-15)14-26-20(24)18-4-2-10-22-12-18/h1-12H,13-14H2
InChIKeySJMMZLCXSLXMSP-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.19
Rot. Bonds6

About [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate

[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate (PubChem CID 9413213) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
PubChem CID9413213
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1ccc(COC(=O)c2cccnc2)cc1)c1cccnc1
InChIInChI=1S/C20H16N2O4/c23-19(17-3-1-9-21-11-17)25-13-15-5-7-16(8-6-15)14-26-20(24)18-4-2-10-22-12-18/h1-12H,13-14H2
InChIKeySJMMZLCXSLXMSP-UHFFFAOYSA-N
XLogP3.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl pyridine-3-carboxylate
CID 141114966
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
CID 51031907
CID 51031907
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
CID 157354656
2-oxopropyl pyridine-3-carboxylate
CID 69192363
2-oxoethyl pyridine-3-carboxylate
CID 54542225

Frequently Asked Questions

What is the IUPAC name of [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
The IUPAC name of [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate (CID 9413213) is [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate is O=C(OCc1ccc(COC(=O)c2cccnc2)cc1)c1cccnc1.
What is the InChIKey of [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
The InChIKey is SJMMZLCXSLXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-19(17-3-1-9-21-11-17)25-13-15-5-7-16(8-6-15)14-26-20(24)18-4-2-10-22-12-18/h1-12H,13-14H2.
What are the key properties of [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 9413213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).