4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid

C18H23BrO5 — CID 169291996

IUPAC4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(Br)c(COC3CCCC3)c2)CCOCC1
InChIInChI=1S/C18H23BrO5/c19-16-6-5-15(11-13(16)12-23-14-3-1-2-4-14)24-18(17(20)21)7-9-22-10-8-18/h5-6,11,14H,1-4,7-10,12H2,(H,20,21)
InChIKeyVANFEYKSKNVENC-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.92
Rot. Bonds6

About 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid

4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid (PubChem CID 169291996) has the molecular formula C18H23BrO5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid
PubChem CID169291996
Molecular FormulaC18H23BrO5
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(Br)c(COC3CCCC3)c2)CCOCC1
InChIInChI=1S/C18H23BrO5/c19-16-6-5-15(11-13(16)12-23-14-3-1-2-4-14)24-18(17(20)21)7-9-22-10-8-18/h5-6,11,14H,1-4,7-10,12H2,(H,20,21)
InChIKeyVANFEYKSKNVENC-UHFFFAOYSA-N
XLogP3.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid (CID 169291996) is 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid is O=C(O)C1(Oc2ccc(Br)c(COC3CCCC3)c2)CCOCC1.
What is the InChIKey of 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid?
The InChIKey is VANFEYKSKNVENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO5/c19-16-6-5-15(11-13(16)12-23-14-3-1-2-4-14)24-18(17(20)21)7-9-22-10-8-18/h5-6,11,14H,1-4,7-10,12H2,(H,20,21).
What are the key properties of 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid?
4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid has a molecular weight of 399.28 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid is sourced from PubChem (CID 169291996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).