2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid

C25H22Br2O3S — CID 10030747

IUPAC2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H22Br2O3S/c1-2-17-15-22(11-12-24(17)30-16-25(28)29)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,2,14,16H2,1H3,(H,28,29)
InChIKeyFUKXGOGKBJUOGI-UHFFFAOYSA-N
MW562.32 g/mol
LogP7.46
Rot. Bonds9

About 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid

2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid (PubChem CID 10030747) has the molecular formula C25H22Br2O3S and a molecular weight of 562.32 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
PubChem CID10030747
Molecular FormulaC25H22Br2O3S
Molecular Weight562.32 g/mol
Exact Mass559.97
IUPAC Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H22Br2O3S/c1-2-17-15-22(11-12-24(17)30-16-25(28)29)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,2,14,16H2,1H3,(H,28,29)
InChIKeyFUKXGOGKBJUOGI-UHFFFAOYSA-N
XLogP7.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.32
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid (CID 10030747) is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid is CCc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The InChIKey is FUKXGOGKBJUOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2O3S/c1-2-17-15-22(11-12-24(17)30-16-25(28)29)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,2,14,16H2,1H3,(H,28,29).
What are the key properties of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid has a molecular weight of 562.32 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid is sourced from PubChem (CID 10030747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).