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

C16H20Br2O3 — CID 11247142

IUPAC3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H20Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h8-9,11H,1-7,10H2,(H,19,20)
InChIKeyUQABRPIJAIHKQN-UHFFFAOYSA-N
MW420.14 g/mol
LogP5.19
Rot. Bonds6

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

3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid (PubChem CID 11247142) has the molecular formula C16H20Br2O3 and a molecular weight of 420.14 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid
PubChem CID11247142
Molecular FormulaC16H20Br2O3
Molecular Weight420.14 g/mol
Exact Mass417.98
IUPAC Name3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H20Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h8-9,11H,1-7,10H2,(H,19,20)
InChIKeyUQABRPIJAIHKQN-UHFFFAOYSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.14
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid (CID 11247142) is 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCC2CCCCC2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid?
The InChIKey is UQABRPIJAIHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2O3/c17-13-8-12(6-7-15(19)20)9-14(18)16(13)21-10-11-4-2-1-3-5-11/h8-9,11H,1-7,10H2,(H,19,20).
What are the key properties of 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid?
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid has a molecular weight of 420.14 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 11247142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).