[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H26BrFN2O5 — CID 175585502

IUPAC[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(CC(=O)Oc1cccc(-c2ccccc2Oc2ncc(Br)cc2F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H26BrFN2O5/c1-16(30-25(32)35-26(2,3)4)12-23(31)33-19-9-7-8-17(13-19)20-10-5-6-11-22(20)34-24-21(28)14-18(27)15-29-24/h5-11,13-16H,12H2,1-4H3,(H,30,32)
InChIKeyZHHSFYOVKQDJAY-UHFFFAOYSA-N
MW545.41 g/mol
LogP6.65
Rot. Bonds7

About [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175585502) has the molecular formula C26H26BrFN2O5 and a molecular weight of 545.41 g/mol. Its IUPAC name is [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID175585502
Molecular FormulaC26H26BrFN2O5
Molecular Weight545.41 g/mol
Exact Mass544.10
IUPAC Name[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(CC(=O)Oc1cccc(-c2ccccc2Oc2ncc(Br)cc2F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H26BrFN2O5/c1-16(30-25(32)35-26(2,3)4)12-23(31)33-19-9-7-8-17(13-19)20-10-5-6-11-22(20)34-24-21(28)14-18(27)15-29-24/h5-11,13-16H,12H2,1-4H3,(H,30,32)
InChIKeyZHHSFYOVKQDJAY-UHFFFAOYSA-N
XLogP6.65
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175585502) is [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(CC(=O)Oc1cccc(-c2ccccc2Oc2ncc(Br)cc2F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ZHHSFYOVKQDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O5/c1-16(30-25(32)35-26(2,3)4)12-23(31)33-19-9-7-8-17(13-19)20-10-5-6-11-22(20)34-24-21(28)14-18(27)15-29-24/h5-11,13-16H,12H2,1-4H3,(H,30,32).
What are the key properties of [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 545.41 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]phenyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175585502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).