3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid

C17H14Br2F2O4 — CID 10116679

IUPAC3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(OC(F)F)c2)c(Br)c1
InChIInChI=1S/C17H14Br2F2O4/c18-13-7-10(4-5-15(22)23)8-14(19)16(13)24-9-11-2-1-3-12(6-11)25-17(20)21/h1-3,6-8,17H,4-5,9H2,(H,22,23)
InChIKeyHLZMXRDVTLKQLO-UHFFFAOYSA-N
MW480.10 g/mol
LogP5.41
Rot. Bonds8

About 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 10116679) has the molecular formula C17H14Br2F2O4 and a molecular weight of 480.10 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid
PubChem CID10116679
Molecular FormulaC17H14Br2F2O4
Molecular Weight480.10 g/mol
Exact Mass477.92
IUPAC Name3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(OC(F)F)c2)c(Br)c1
InChIInChI=1S/C17H14Br2F2O4/c18-13-7-10(4-5-15(22)23)8-14(19)16(13)24-9-11-2-1-3-12(6-11)25-17(20)21/h1-3,6-8,17H,4-5,9H2,(H,22,23)
InChIKeyHLZMXRDVTLKQLO-UHFFFAOYSA-N
XLogP5.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.10
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid (CID 10116679) is 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cccc(OC(F)F)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is HLZMXRDVTLKQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2F2O4/c18-13-7-10(4-5-15(22)23)8-14(19)16(13)24-9-11-2-1-3-12(6-11)25-17(20)21/h1-3,6-8,17H,4-5,9H2,(H,22,23).
What are the key properties of 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 480.10 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10116679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).