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

C24H20BrFO4 — CID 69006418

IUPAC2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H20BrFO4/c1-16-14-21(10-11-23(16)30-15-24(27)28)29-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)/b22-12+
InChIKeyMHWWIDOVBUEEMY-WSDLNYQXSA-N
MW471.32 g/mol
LogP5.87
Rot. Bonds8

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

2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 69006418) has the molecular formula C24H20BrFO4 and a molecular weight of 471.32 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID69006418
Molecular FormulaC24H20BrFO4
Molecular Weight471.32 g/mol
Exact Mass470.05
IUPAC Name2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H20BrFO4/c1-16-14-21(10-11-23(16)30-15-24(27)28)29-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)/b22-12+
InChIKeyMHWWIDOVBUEEMY-WSDLNYQXSA-N
XLogP5.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methoxy]phenoxy]acetic acid
CID 139600331
(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
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
2-[4-[(3,5-Diphenylphenyl)methoxy]-2-methylphenoxy]acetic acid
CID 44411946
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 69006418) is 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is MHWWIDOVBUEEMY-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H20BrFO4/c1-16-14-21(10-11-23(16)30-15-24(27)28)29-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)/b22-12+.
What are the key properties of 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 471.32 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 69006418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).