[2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate

C22H18N2O4 — CID 1382525

IUPAC[2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate
SMILESCC(=O)Oc1cc2c(C(=O)NCc3ccncc3)c(C)oc2c2ccccc12
InChIInChI=1S/C22H18N2O4/c1-13-20(22(26)24-12-15-7-9-23-10-8-15)18-11-19(28-14(2)25)16-5-3-4-6-17(16)21(18)27-13/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyXJQQKQFOQACZBL-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.14
Rot. Bonds4

About [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate

[2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate (PubChem CID 1382525) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate
PubChem CID1382525
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name[2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate
SMILESCC(=O)Oc1cc2c(C(=O)NCc3ccncc3)c(C)oc2c2ccccc12
InChIInChI=1S/C22H18N2O4/c1-13-20(22(26)24-12-15-7-9-23-10-8-15)18-11-19(28-14(2)25)16-5-3-4-6-17(16)21(18)27-13/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyXJQQKQFOQACZBL-UHFFFAOYSA-N
XLogP4.14
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate?
The IUPAC name of [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate (CID 1382525) is [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate.
What is the SMILES notation for [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate?
The canonical SMILES for [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate is CC(=O)Oc1cc2c(C(=O)NCc3ccncc3)c(C)oc2c2ccccc12.
What is the InChIKey of [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate?
The InChIKey is XJQQKQFOQACZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-13-20(22(26)24-12-15-7-9-23-10-8-15)18-11-19(28-14(2)25)16-5-3-4-6-17(16)21(18)27-13/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate?
[2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate has a molecular weight of 374.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(pyridin-4-ylmethylcarbamoyl)benzo[g][1]benzofuran-5-yl] acetate is sourced from PubChem (CID 1382525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).