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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Related Compounds

ethyl 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 102381361
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
CID 158737907
2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 129167647
3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
CID 87464150
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67965806
methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 86629321
methyl 2-[4-[3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91451184
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146619

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).