methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate

C28H29BrFNO5 — CID 172524390

IUPACmethyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(Br)cc(-c2cc(F)cc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C28H29BrFNO5/c1-28(2,3)36-27(33)31-16-18-9-22(14-24(30)12-18)21-10-19(11-23(29)13-21)17-35-25-8-6-5-7-20(25)15-26(32)34-4/h5-14H,15-17H2,1-4H3,(H,31,33)
InChIKeyFATOCJNTRSRYBG-UHFFFAOYSA-N
MW558.44 g/mol
LogP6.57
Rot. Bonds8

About methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate

methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate (PubChem CID 172524390) has the molecular formula C28H29BrFNO5 and a molecular weight of 558.44 g/mol. Its IUPAC name is methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
PubChem CID172524390
Molecular FormulaC28H29BrFNO5
Molecular Weight558.44 g/mol
Exact Mass557.12
IUPAC Namemethyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(Br)cc(-c2cc(F)cc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C28H29BrFNO5/c1-28(2,3)36-27(33)31-16-18-9-22(14-24(30)12-18)21-10-19(11-23(29)13-21)17-35-25-8-6-5-7-20(25)15-26(32)34-4/h5-14H,15-17H2,1-4H3,(H,31,33)
InChIKeyFATOCJNTRSRYBG-UHFFFAOYSA-N
XLogP6.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
CID 121354476
tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
CID 144778237
tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 144778248
methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350951
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
CID 172524590
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
CID 172524443
tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55979375
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
CID 138491236
methyl 2-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 151081349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate (CID 172524390) is methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(Br)cc(-c2cc(F)cc(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate?
The InChIKey is FATOCJNTRSRYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFNO5/c1-28(2,3)36-27(33)31-16-18-9-22(14-24(30)12-18)21-10-19(11-23(29)13-21)17-35-25-8-6-5-7-20(25)15-26(32)34-4/h5-14H,15-17H2,1-4H3,(H,31,33).
What are the key properties of methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate?
methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate has a molecular weight of 558.44 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 172524390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).