2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid

C19H19Br2NO3 — CID 69244093

IUPAC2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCc2cccc(NC3CCC3)c2)c(Br)c1
InChIInChI=1S/C19H19Br2NO3/c20-16-8-13(10-18(23)24)9-17(21)19(16)25-11-12-3-1-6-15(7-12)22-14-4-2-5-14/h1,3,6-9,14,22H,2,4-5,10-11H2,(H,23,24)
InChIKeyRKPFVJDOGNWJEY-UHFFFAOYSA-N
MW469.17 g/mol
LogP5.38
Rot. Bonds7

About 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 69244093) has the molecular formula C19H19Br2NO3 and a molecular weight of 469.17 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID69244093
Molecular FormulaC19H19Br2NO3
Molecular Weight469.17 g/mol
Exact Mass466.97
IUPAC Name2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCc2cccc(NC3CCC3)c2)c(Br)c1
InChIInChI=1S/C19H19Br2NO3/c20-16-8-13(10-18(23)24)9-17(21)19(16)25-11-12-3-1-6-15(7-12)22-14-4-2-5-14/h1,3,6-9,14,22H,2,4-5,10-11H2,(H,23,24)
InChIKeyRKPFVJDOGNWJEY-UHFFFAOYSA-N
XLogP5.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 91504508
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 69246060
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87750526
4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029527
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69013375
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
4-bromo-N-cyclohexyl-3-phenylmethoxyaniline
CID 172650668
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid (CID 69244093) is 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(OCc2cccc(NC3CCC3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is RKPFVJDOGNWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2NO3/c20-16-8-13(10-18(23)24)9-17(21)19(16)25-11-12-3-1-6-15(7-12)22-14-4-2-5-14/h1,3,6-9,14,22H,2,4-5,10-11H2,(H,23,24).
What are the key properties of 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 469.17 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69244093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).