[4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate

C21H14N2O4 — CID 86946388

IUPAC[4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate
SMILESO=C(Nc1cccnc1)c1ccc(OC(=O)c2coc3ccccc23)cc1
InChIInChI=1S/C21H14N2O4/c24-20(23-15-4-3-11-22-12-15)14-7-9-16(10-8-14)27-21(25)18-13-26-19-6-2-1-5-17(18)19/h1-13H,(H,23,24)
InChIKeyHPOQKPMYQWAOIU-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.30
Rot. Bonds4

About [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate

[4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate (PubChem CID 86946388) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate
PubChem CID86946388
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name[4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate
SMILESO=C(Nc1cccnc1)c1ccc(OC(=O)c2coc3ccccc23)cc1
InChIInChI=1S/C21H14N2O4/c24-20(23-15-4-3-11-22-12-15)14-7-9-16(10-8-14)27-21(25)18-13-26-19-6-2-1-5-17(18)19/h1-13H,(H,23,24)
InChIKeyHPOQKPMYQWAOIU-UHFFFAOYSA-N
XLogP4.30
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate
CID 86882782
[4-(pyridin-3-ylcarbamoyl)phenyl] propanoate
CID 2995644
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
4-(carbamoylamino)-N-pyridin-3-ylbenzamide
CID 13387851
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
2-benzamido-N-pyridin-3-ylbenzamide
CID 730923
4-(aminomethyl)-N-pyridin-3-ylbenzamide
CID 16774572
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
[4-(pyridin-3-ylcarbamoyl)phenyl] 2-(2,3-dihydro-1H-inden-1-yl)acetate
CID 86955688
[6-(4-oxochromen-3-yl)-3-pyridinyl] pyridine-3-carboxylate
CID 140506828

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate?
The IUPAC name of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate (CID 86946388) is [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate.
What is the SMILES notation for [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate?
The canonical SMILES for [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate is O=C(Nc1cccnc1)c1ccc(OC(=O)c2coc3ccccc23)cc1.
What is the InChIKey of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate?
The InChIKey is HPOQKPMYQWAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-20(23-15-4-3-11-22-12-15)14-7-9-16(10-8-14)27-21(25)18-13-26-19-6-2-1-5-17(18)19/h1-13H,(H,23,24).
What are the key properties of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate?
[4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylcarbamoyl)phenyl] 1-benzofuran-3-carboxylate is sourced from PubChem (CID 86946388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).