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

C24H19BrF2O3 — CID 10227242

IUPAC3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H19BrF2O3/c25-22-15-16(2-12-24(28)29)1-11-23(22)30-14-13-21(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h1,3-11,13,15H,2,12,14H2,(H,28,29)
InChIKeyZUSATSJKOVJROU-UHFFFAOYSA-N
MW473.31 g/mol
LogP6.26
Rot. Bonds8

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

3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid (PubChem CID 10227242) has the molecular formula C24H19BrF2O3 and a molecular weight of 473.31 g/mol. Its IUPAC name is 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid
PubChem CID10227242
Molecular FormulaC24H19BrF2O3
Molecular Weight473.31 g/mol
Exact Mass472.05
IUPAC Name3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H19BrF2O3/c25-22-15-16(2-12-24(28)29)1-11-23(22)30-14-13-21(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h1,3-11,13,15H,2,12,14H2,(H,28,29)
InChIKeyZUSATSJKOVJROU-UHFFFAOYSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid?
The IUPAC name of 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid (CID 10227242) is 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid?
The canonical SMILES for 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid is O=C(O)CCc1ccc(OCC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid?
The InChIKey is ZUSATSJKOVJROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF2O3/c25-22-15-16(2-12-24(28)29)1-11-23(22)30-14-13-21(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h1,3-11,13,15H,2,12,14H2,(H,28,29).
What are the key properties of 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid?
3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid has a molecular weight of 473.31 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-bromophenyl]propanoic acid is sourced from PubChem (CID 10227242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).