ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate

C20H21BrO3 — CID 156569842

IUPACethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate
SMILESC=Cc1ccc(COc2cc(C)ccc2CC(=O)OCC)cc1Br
InChIInChI=1S/C20H21BrO3/c1-4-16-9-7-15(11-18(16)21)13-24-19-10-14(3)6-8-17(19)12-20(22)23-5-2/h4,6-11H,1,5,12-13H2,2-3H3
InChIKeyANMKJZMWMQWACM-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.09
Rot. Bonds7

About ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate

ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate (PubChem CID 156569842) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate
PubChem CID156569842
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Nameethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate
SMILESC=Cc1ccc(COc2cc(C)ccc2CC(=O)OCC)cc1Br
InChIInChI=1S/C20H21BrO3/c1-4-16-9-7-15(11-18(16)21)13-24-19-10-14(3)6-8-17(19)12-20(22)23-5-2/h4,6-11H,1,5,12-13H2,2-3H3
InChIKeyANMKJZMWMQWACM-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate (CID 156569842) is ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate is C=Cc1ccc(COc2cc(C)ccc2CC(=O)OCC)cc1Br.
What is the InChIKey of ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate?
The InChIKey is ANMKJZMWMQWACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-4-16-9-7-15(11-18(16)21)13-24-19-10-14(3)6-8-17(19)12-20(22)23-5-2/h4,6-11H,1,5,12-13H2,2-3H3.
What are the key properties of ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate?
ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate has a molecular weight of 389.29 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-bromo-4-ethenylphenyl)methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 156569842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).