ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate

C26H24BrFO4 — CID 163382581

IUPACethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H24BrFO4/c1-3-30-26(29)17-32-25-13-12-23(16-18(25)2)31-15-14-24(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-14,16H,3,15,17H2,1-2H3/b24-14+
InChIKeyRJUVUKROUSJPBS-ZVHZXABRSA-N
MW499.38 g/mol
LogP6.35
Rot. Bonds9

About ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate

ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 163382581) has the molecular formula C26H24BrFO4 and a molecular weight of 499.38 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
PubChem CID163382581
Molecular FormulaC26H24BrFO4
Molecular Weight499.38 g/mol
Exact Mass498.08
IUPAC Nameethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H24BrFO4/c1-3-30-26(29)17-32-25-13-12-23(16-18(25)2)31-15-14-24(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-14,16H,3,15,17H2,1-2H3/b24-14+
InChIKeyRJUVUKROUSJPBS-ZVHZXABRSA-N
XLogP6.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate (CID 163382581) is ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(OC/C=C(/c2ccc(F)cc2)c2ccc(Br)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate?
The InChIKey is RJUVUKROUSJPBS-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H24BrFO4/c1-3-30-26(29)17-32-25-13-12-23(16-18(25)2)31-15-14-24(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-14,16H,3,15,17H2,1-2H3/b24-14+.
What are the key properties of ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate?
ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 499.38 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 163382581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).