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

C24H20Br2O3 — CID 10186123

IUPAC3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20Br2O3/c25-20-8-4-18(5-9-20)23(19-6-10-21(26)11-7-19)15-16-29-22-12-1-17(2-13-22)3-14-24(27)28/h1-2,4-13,15H,3,14,16H2,(H,27,28)
InChIKeyJWIAPHNMDBEPFB-UHFFFAOYSA-N
MW516.23 g/mol
LogP6.74
Rot. Bonds8

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

3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid (PubChem CID 10186123) has the molecular formula C24H20Br2O3 and a molecular weight of 516.23 g/mol. Its IUPAC name is 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid
PubChem CID10186123
Molecular FormulaC24H20Br2O3
Molecular Weight516.23 g/mol
Exact Mass513.98
IUPAC Name3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20Br2O3/c25-20-8-4-18(5-9-20)23(19-6-10-21(26)11-7-19)15-16-29-22-12-1-17(2-13-22)3-14-24(27)28/h1-2,4-13,15H,3,14,16H2,(H,27,28)
InChIKeyJWIAPHNMDBEPFB-UHFFFAOYSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.23
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid (CID 10186123) is 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
The InChIKey is JWIAPHNMDBEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2O3/c25-20-8-4-18(5-9-20)23(19-6-10-21(26)11-7-19)15-16-29-22-12-1-17(2-13-22)3-14-24(27)28/h1-2,4-13,15H,3,14,16H2,(H,27,28).
What are the key properties of 3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid has a molecular weight of 516.23 g/mol, XLogP of 6.74, 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-bromophenyl)prop-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10186123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).