2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate

C25H31BrO6S — CID 67170529

IUPAC2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate
SMILESCCOC(C)=O.Cc1cc(Sc2cc(Br)cc(OCC3CCCC3)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H23BrO4S.C4H8O2/c1-14-8-18(6-7-20(14)26-13-21(23)24)27-19-10-16(22)9-17(11-19)25-12-15-4-2-3-5-15;1-3-6-4(2)5/h6-11,15H,2-5,12-13H2,1H3,(H,23,24);3H2,1-2H3
InChIKeyHUYYDFKKQSZCBS-UHFFFAOYSA-N
MW539.49 g/mol
LogP6.51
Rot. Bonds9

About 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate

2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate (PubChem CID 67170529) has the molecular formula C25H31BrO6S and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate
PubChem CID67170529
Molecular FormulaC25H31BrO6S
Molecular Weight539.49 g/mol
Exact Mass538.10
IUPAC Name2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate
SMILESCCOC(C)=O.Cc1cc(Sc2cc(Br)cc(OCC3CCCC3)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H23BrO4S.C4H8O2/c1-14-8-18(6-7-20(14)26-13-21(23)24)27-19-10-16(22)9-17(11-19)25-12-15-4-2-3-5-15;1-3-6-4(2)5/h6-11,15H,2-5,12-13H2,1H3,(H,23,24);3H2,1-2H3
InChIKeyHUYYDFKKQSZCBS-UHFFFAOYSA-N
XLogP6.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate with MolForge

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Related Compounds

{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acid
CID 10370262
2-[2-Methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid
CID 11405204
(Z)-2-(4-(4-(4-bromophenyl)-6-phenylhex-2-en-5-ynylthio)-2-methylphenoxy)acetic acid
CID 44432832
2-[3-bromo-4-[(Z)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 21907811
2-[2-bromo-4-[(Z)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 21907960
{4-[3-Bromo-5-(3-trifluoromethyl-phenoxy)phenylsulfanyl]-2-methyl-phenoxy}-acetic acid ethyl ester
CID 57791904
2-[2-Bromo-4-[3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575575
2-[3-Bromo-4-[3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577989
2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 142886478
2-[2-bromo-4-[(E)-3-phenyl-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10392486
{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-ethyl-phenoxy}-acetic Acid
CID 10030747
{4-[3,3-Bis-(4-bromo-phenyl)-2-ethoxy-allylsulfanyl]-2-methyl-phenoxy}-acetic Acid
CID 10348426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate?
The IUPAC name of 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate (CID 67170529) is 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate.
What is the SMILES notation for 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate?
The canonical SMILES for 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate is CCOC(C)=O.Cc1cc(Sc2cc(Br)cc(OCC3CCCC3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate?
The InChIKey is HUYYDFKKQSZCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO4S.C4H8O2/c1-14-8-18(6-7-20(14)26-13-21(23)24)27-19-10-16(22)9-17(11-19)25-12-15-4-2-3-5-15;1-3-6-4(2)5/h6-11,15H,2-5,12-13H2,1H3,(H,23,24);3H2,1-2H3.
What are the key properties of 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate?
2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate has a molecular weight of 539.49 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate is sourced from PubChem (CID 67170529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).