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

C23H18Br2O3 — CID 10117908

IUPAC2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C23H18Br2O3/c24-19-8-4-17(5-9-19)22(18-6-10-20(25)11-7-18)12-13-28-21-3-1-2-16(14-21)15-23(26)27/h1-12,14H,13,15H2,(H,26,27)
InChIKeyXTKJJTSBXITZND-UHFFFAOYSA-N
MW502.20 g/mol
LogP6.35
Rot. Bonds7

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

2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid (PubChem CID 10117908) has the molecular formula C23H18Br2O3 and a molecular weight of 502.20 g/mol. Its IUPAC name is 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid
PubChem CID10117908
Molecular FormulaC23H18Br2O3
Molecular Weight502.20 g/mol
Exact Mass499.96
IUPAC Name2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C23H18Br2O3/c24-19-8-4-17(5-9-19)22(18-6-10-20(25)11-7-18)12-13-28-21-3-1-2-16(14-21)15-23(26)27/h1-12,14H,13,15H2,(H,26,27)
InChIKeyXTKJJTSBXITZND-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.20
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-{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-{3-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-propionic acid
CID 10207974
3-{4-[(4-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54585039
3-Biphenylacetic acid, 5-ethoxy-
CID 43834
(3-Benzyloxyphenyl)acetic acid
CID 4592030
(E)-1-(4-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 6071585
Lithium 4-[4-[(4-bromophenyl)methoxy]phenyl]-4-hydroxybutanoate
CID 25178161
3-[4-[[2-(4-Bromophenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521812

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid (CID 10117908) is 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
The InChIKey is XTKJJTSBXITZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2O3/c24-19-8-4-17(5-9-19)22(18-6-10-20(25)11-7-18)12-13-28-21-3-1-2-16(14-21)15-23(26)27/h1-12,14H,13,15H2,(H,26,27).
What are the key properties of 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid has a molecular weight of 502.20 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid is sourced from PubChem (CID 10117908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).