2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid

C28H20Br2F3NO3 — CID 70689008

IUPAC2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C28H20Br2F3NO3/c29-23-11-18(13-27(35)36)12-24(30)28(23)34(16-19-9-20(31)14-21(32)10-19)15-17-5-7-22(8-6-17)37-26-4-2-1-3-25(26)33/h1-12,14H,13,15-16H2,(H,35,36)
InChIKeyWXJHEWKNBMAKMT-UHFFFAOYSA-N
MW635.27 g/mol
LogP8.26
Rot. Bonds9

About 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid

2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid (PubChem CID 70689008) has the molecular formula C28H20Br2F3NO3 and a molecular weight of 635.27 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid
PubChem CID70689008
Molecular FormulaC28H20Br2F3NO3
Molecular Weight635.27 g/mol
Exact Mass632.98
IUPAC Name2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C28H20Br2F3NO3/c29-23-11-18(13-27(35)36)12-24(30)28(23)34(16-19-9-20(31)14-21(32)10-19)15-17-5-7-22(8-6-17)37-26-4-2-1-3-25(26)33/h1-12,14H,13,15-16H2,(H,35,36)
InChIKeyWXJHEWKNBMAKMT-UHFFFAOYSA-N
XLogP8.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.27
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid (CID 70689008) is 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid?
The InChIKey is WXJHEWKNBMAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2F3NO3/c29-23-11-18(13-27(35)36)12-24(30)28(23)34(16-19-9-20(31)14-21(32)10-19)15-17-5-7-22(8-6-17)37-26-4-2-1-3-25(26)33/h1-12,14H,13,15-16H2,(H,35,36).
What are the key properties of 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid?
2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid has a molecular weight of 635.27 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(3,5-difluorophenyl)methyl-[[4-(2-fluorophenoxy)phenyl]methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70689008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).