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

C20H19Br2Cl2NO3 — CID 69013375

IUPAC3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1
InChIInChI=1S/C20H19Br2Cl2NO3/c21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14/h6-9,14,25H,1-5,10H2,(H,26,27)
InChIKeyIVPAZRAHCFCFOK-UHFFFAOYSA-N
MW552.09 g/mol
LogP7.08
Rot. Bonds8

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

3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69013375) has the molecular formula C20H19Br2Cl2NO3 and a molecular weight of 552.09 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69013375
Molecular FormulaC20H19Br2Cl2NO3
Molecular Weight552.09 g/mol
Exact Mass548.91
IUPAC Name3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1
InChIInChI=1S/C20H19Br2Cl2NO3/c21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14/h6-9,14,25H,1-5,10H2,(H,26,27)
InChIKeyIVPAZRAHCFCFOK-UHFFFAOYSA-N
XLogP7.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid (CID 69013375) is 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is IVPAZRAHCFCFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2Cl2NO3/c21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14/h6-9,14,25H,1-5,10H2,(H,26,27).
What are the key properties of 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 552.09 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69013375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).