methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate

C24H21BrO3 — CID 10181534

IUPACmethyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrO3/c1-27-24(26)17-18-7-13-22(14-8-18)28-16-15-23(19-5-3-2-4-6-19)20-9-11-21(25)12-10-20/h2-15H,16-17H2,1H3/b23-15+
InChIKeyDXEQCGCXFPJYAK-HZHRSRAPSA-N
MW437.33 g/mol
LogP5.68
Rot. Bonds7

About methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate

methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate (PubChem CID 10181534) has the molecular formula C24H21BrO3 and a molecular weight of 437.33 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate
PubChem CID10181534
Molecular FormulaC24H21BrO3
Molecular Weight437.33 g/mol
Exact Mass436.07
IUPAC Namemethyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrO3/c1-27-24(26)17-18-7-13-22(14-8-18)28-16-15-23(19-5-3-2-4-6-19)20-9-11-21(25)12-10-20/h2-15H,16-17H2,1H3/b23-15+
InChIKeyDXEQCGCXFPJYAK-HZHRSRAPSA-N
XLogP5.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]acetate
CID 10293637
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]phenyl]acetic acid
CID 10177794
CID 172801156
CID 172801156
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
CID 158737907
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
CID 55400234
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate (CID 10181534) is methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate is COC(=O)Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate?
The InChIKey is DXEQCGCXFPJYAK-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H21BrO3/c1-27-24(26)17-18-7-13-22(14-8-18)28-16-15-23(19-5-3-2-4-6-19)20-9-11-21(25)12-10-20/h2-15H,16-17H2,1H3/b23-15+.
What are the key properties of methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate?
methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate has a molecular weight of 437.33 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-(4-bromophenyl)-3-phenylprop-2-enoxy]phenyl]acetate is sourced from PubChem (CID 10181534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).