[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate

C18H12N2O4 — CID 4582342

IUPAC[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1cccc(OC(=O)c2ccncc2)c1)c1ccncc1
InChIInChI=1S/C18H12N2O4/c21-17(13-4-8-19-9-5-13)23-15-2-1-3-16(12-15)24-18(22)14-6-10-20-11-7-14/h1-12H
InChIKeyNEMASRXSZDBWMF-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.91
Rot. Bonds4

About [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate

[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate (PubChem CID 4582342) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
PubChem CID4582342
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1cccc(OC(=O)c2ccncc2)c1)c1ccncc1
InChIInChI=1S/C18H12N2O4/c21-17(13-4-8-19-9-5-13)23-15-2-1-3-16(12-15)24-18(22)14-6-10-20-11-7-14/h1-12H
InChIKeyNEMASRXSZDBWMF-UHFFFAOYSA-N
XLogP2.91
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(pyridin-4-ylmethylperoxy)phenyl] pyridine-4-carboxylate
CID 123263800
(3-pentanoyloxyphenyl) pyridine-4-carboxylate
CID 91734959
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(pyridin-3-ylmethoxy)phenyl] benzoate
CID 11460927
pyridin-4-yl 4-methylbenzoate
CID 12624128
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate
CID 23310708

Frequently Asked Questions

What is the IUPAC name of [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The IUPAC name of [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate (CID 4582342) is [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate is O=C(Oc1cccc(OC(=O)c2ccncc2)c1)c1ccncc1.
What is the InChIKey of [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
The InChIKey is NEMASRXSZDBWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-17(13-4-8-19-9-5-13)23-15-2-1-3-16(12-15)24-18(22)14-6-10-20-11-7-14/h1-12H.
What are the key properties of [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate?
[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 4582342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).