ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate

C22H22BrFN2O4 — CID 59535687

IUPACethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)OCC)c1c(C(=O)c2ccc(F)nc2)oc2ccc(Br)cc12
InChIInChI=1S/C22H22BrFN2O4/c1-3-5-6-11-26(22(28)29-4-2)19-16-12-15(23)8-9-17(16)30-21(19)20(27)14-7-10-18(24)25-13-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyJDVDQZUPVZXTGW-UHFFFAOYSA-N
MW477.33 g/mol
LogP6.11
Rot. Bonds8

About ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate

ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate (PubChem CID 59535687) has the molecular formula C22H22BrFN2O4 and a molecular weight of 477.33 g/mol. Its IUPAC name is ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate.

Molecular Properties

Compound Nameethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate
PubChem CID59535687
Molecular FormulaC22H22BrFN2O4
Molecular Weight477.33 g/mol
Exact Mass476.07
IUPAC Nameethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)OCC)c1c(C(=O)c2ccc(F)nc2)oc2ccc(Br)cc12
InChIInChI=1S/C22H22BrFN2O4/c1-3-5-6-11-26(22(28)29-4-2)19-16-12-15(23)8-9-17(16)30-21(19)20(27)14-7-10-18(24)25-13-14/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyJDVDQZUPVZXTGW-UHFFFAOYSA-N
XLogP6.11
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate?
The IUPAC name of ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate (CID 59535687) is ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate.
What is the SMILES notation for ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate?
The canonical SMILES for ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate is CCCCCN(C(=O)OCC)c1c(C(=O)c2ccc(F)nc2)oc2ccc(Br)cc12.
What is the InChIKey of ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate?
The InChIKey is JDVDQZUPVZXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O4/c1-3-5-6-11-26(22(28)29-4-2)19-16-12-15(23)8-9-17(16)30-21(19)20(27)14-7-10-18(24)25-13-14/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate?
ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate has a molecular weight of 477.33 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate is sourced from PubChem (CID 59535687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).