2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

C25H22BrFO4 — CID 67146591

IUPAC2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
SMILESCc1cc(OCC=C(c2ccc(F)cc2)c2ccc(Br)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C25H22BrFO4/c1-16-15-22(11-12-24(16)31-17(2)25(28)29)30-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15,17H,14H2,1-2H3,(H,28,29)
InChIKeyXOGNQVHBQRHDQP-UHFFFAOYSA-N
MW485.35 g/mol
LogP6.26
Rot. Bonds8

About 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (PubChem CID 67146591) has the molecular formula C25H22BrFO4 and a molecular weight of 485.35 g/mol. Its IUPAC name is 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
PubChem CID67146591
Molecular FormulaC25H22BrFO4
Molecular Weight485.35 g/mol
Exact Mass484.07
IUPAC Name2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
SMILESCc1cc(OCC=C(c2ccc(F)cc2)c2ccc(Br)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C25H22BrFO4/c1-16-15-22(11-12-24(16)31-17(2)25(28)29)30-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15,17H,14H2,1-2H3,(H,28,29)
InChIKeyXOGNQVHBQRHDQP-UHFFFAOYSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.35
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-{4-[(E)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44320897
(S)-3-{4-[(Z)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321441
(S)-3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321572
[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenoxy]-acetic acid
CID 10049872
2-[4-[2-[(4-Bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616170
Acetic acid,2-[4-[[(2Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]-2-penten-4-yn-1-yl]oxy]-2-methylphenoxy]-
CID 23656548
3-[4-[3-[4-(4-Bromophenyl)phenoxy]propoxy]phenyl]-2-ethoxypropanoic acid
CID 44407519
2-(4-(3-(4-(4-Fluorophenoxy)-2-propylphenoxy)propoxy)phenoxy)-2-methylpropanoic acid
CID 44409088
(Z)-2-(4-(4-(4-bromophenyl)-6-phenylhex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432838
2-[4-[(Z)-4-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]hex-2-en-5-ynoxy]-2-methylphenoxy]acetic acid
CID 44432844
(Z)-2-(4-(4-(4-bromophenyl)-6-(4-chlorophenyl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432845
(Z)-2-(4-(4-(4-bromophenyl)-6-(4-(hydroxymethyl)phenyl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (CID 67146591) is 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is Cc1cc(OCC=C(c2ccc(F)cc2)c2ccc(Br)cc2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The InChIKey is XOGNQVHBQRHDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFO4/c1-16-15-22(11-12-24(16)31-17(2)25(28)29)30-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15,17H,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid has a molecular weight of 485.35 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 67146591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).