methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate

C18H18BrFN2O5 — CID 87316168

IUPACmethyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(Br)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18BrFN2O5/c1-18(2,3)27-17(24)22-15-9-11(8-14(19)21-15)26-13-7-10(20)5-6-12(13)16(23)25-4/h5-9H,1-4H3,(H,21,22,24)
InChIKeyOROOZKHDRRYGNA-UHFFFAOYSA-N
MW441.25 g/mol
LogP4.91
Rot. Bonds4

About methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate

methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 87316168) has the molecular formula C18H18BrFN2O5 and a molecular weight of 441.25 g/mol. Its IUPAC name is methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID87316168
Molecular FormulaC18H18BrFN2O5
Molecular Weight441.25 g/mol
Exact Mass440.04
IUPAC Namemethyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(Br)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18BrFN2O5/c1-18(2,3)27-17(24)22-15-9-11(8-14(19)21-15)26-13-7-10(20)5-6-12(13)16(23)25-4/h5-9H,1-4H3,(H,21,22,24)
InChIKeyOROOZKHDRRYGNA-UHFFFAOYSA-N
XLogP4.91
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate (CID 87316168) is methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cc(Br)nc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is OROOZKHDRRYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O5/c1-18(2,3)27-17(24)22-15-9-11(8-14(19)21-15)26-13-7-10(20)5-6-12(13)16(23)25-4/h5-9H,1-4H3,(H,21,22,24).
What are the key properties of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 441.25 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 87316168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).