methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate

C22H23BrFNO6 — CID 167103412

IUPACmethyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)c(Br)cc2C(=O)OC)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H23BrFNO6/c1-22(2,3)31-21(28)25-11-13-8-12(19(26)29-4)6-7-14(13)15-10-18(24)17(23)9-16(15)20(27)30-5/h6-10H,11H2,1-5H3,(H,25,28)
InChIKeyUUULZHSXDBZDGF-UHFFFAOYSA-N
MW496.33 g/mol
LogP4.85
Rot. Bonds5

About methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate

methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate (PubChem CID 167103412) has the molecular formula C22H23BrFNO6 and a molecular weight of 496.33 g/mol. Its IUPAC name is methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
PubChem CID167103412
Molecular FormulaC22H23BrFNO6
Molecular Weight496.33 g/mol
Exact Mass495.07
IUPAC Namemethyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)c(Br)cc2C(=O)OC)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H23BrFNO6/c1-22(2,3)31-21(28)25-11-13-8-12(19(26)29-4)6-7-14(13)15-10-18(24)17(23)9-16(15)20(27)30-5/h6-10H,11H2,1-5H3,(H,25,28)
InChIKeyUUULZHSXDBZDGF-UHFFFAOYSA-N
XLogP4.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate (CID 167103412) is methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(F)c(Br)cc2C(=O)OC)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The InChIKey is UUULZHSXDBZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO6/c1-22(2,3)31-21(28)25-11-13-8-12(19(26)29-4)6-7-14(13)15-10-18(24)17(23)9-16(15)20(27)30-5/h6-10H,11H2,1-5H3,(H,25,28).
What are the key properties of methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate has a molecular weight of 496.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-fluoro-2-[4-methoxycarbonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 167103412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).