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

C24H20Br2O3 — CID 10207974

IUPAC3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C24H20Br2O3/c25-20-9-5-18(6-10-20)23(19-7-11-21(26)12-8-19)14-15-29-22-3-1-2-17(16-22)4-13-24(27)28/h1-3,5-12,14,16H,4,13,15H2,(H,27,28)
InChIKeyPKQSISYCYNVSDW-UHFFFAOYSA-N
MW516.23 g/mol
LogP6.74
Rot. Bonds8

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

3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid (PubChem CID 10207974) has the molecular formula C24H20Br2O3 and a molecular weight of 516.23 g/mol. Its IUPAC name is 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid
PubChem CID10207974
Molecular FormulaC24H20Br2O3
Molecular Weight516.23 g/mol
Exact Mass513.98
IUPAC Name3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C24H20Br2O3/c25-20-9-5-18(6-10-20)23(19-7-11-21(26)12-8-19)14-15-29-22-3-1-2-17(16-22)4-13-24(27)28/h1-3,5-12,14,16H,4,13,15H2,(H,27,28)
InChIKeyPKQSISYCYNVSDW-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

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Related Compounds

3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
(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-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092
3-{3-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10117908
3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10186123
{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10207287
3-{4-[(3-Phenoxybenzyl)oxy]phenyl}propanoic Acid
CID 23136363
3-[4-(Biphenyl-3-ylmethoxy)phenyl]propanoic Acid
CID 23136411

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid (CID 10207974) is 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid is O=C(O)CCc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
The InChIKey is PKQSISYCYNVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2O3/c25-20-9-5-18(6-10-20)23(19-7-11-21(26)12-8-19)14-15-29-22-3-1-2-17(16-22)4-13-24(27)28/h1-3,5-12,14,16H,4,13,15H2,(H,27,28).
What are the key properties of 3-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid?
3-[3-[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-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10207974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).