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

C23H18Br2O3 — CID 10207287

IUPAC2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18Br2O3/c24-19-7-3-17(4-8-19)22(18-5-9-20(25)10-6-18)13-14-28-21-11-1-16(2-12-21)15-23(26)27/h1-13H,14-15H2,(H,26,27)
InChIKeyAHVHHKDNTFMYLW-UHFFFAOYSA-N
MW502.20 g/mol
LogP6.35
Rot. Bonds7

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

2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid (PubChem CID 10207287) has the molecular formula C23H18Br2O3 and a molecular weight of 502.20 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid
PubChem CID10207287
Molecular FormulaC23H18Br2O3
Molecular Weight502.20 g/mol
Exact Mass499.96
IUPAC Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18Br2O3/c24-19-7-3-17(4-8-19)22(18-5-9-20(25)10-6-18)13-14-28-21-11-1-16(2-12-21)15-23(26)27/h1-13H,14-15H2,(H,26,27)
InChIKeyAHVHHKDNTFMYLW-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid (CID 10207287) is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
The InChIKey is AHVHHKDNTFMYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2O3/c24-19-7-3-17(4-8-19)22(18-5-9-20(25)10-6-18)13-14-28-21-11-1-16(2-12-21)15-23(26)27/h1-13H,14-15H2,(H,26,27).
What are the key properties of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid?
2-[4-[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-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]phenyl]acetic acid is sourced from PubChem (CID 10207287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).