ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate

C20H21BrO4 — CID 11795555

IUPACethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc(C(=O)CCBr)ccc2OC)c1
InChIInChI=1S/C20H21BrO4/c1-3-25-20(23)12-14-5-4-6-15(11-14)17-13-16(18(22)9-10-21)7-8-19(17)24-2/h4-8,11,13H,3,9-10,12H2,1-2H3
InChIKeyMVQSPINOKKMXBU-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.44
Rot. Bonds8

About ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate

ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate (PubChem CID 11795555) has the molecular formula C20H21BrO4 and a molecular weight of 405.29 g/mol. Its IUPAC name is ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate
PubChem CID11795555
Molecular FormulaC20H21BrO4
Molecular Weight405.29 g/mol
Exact Mass404.06
IUPAC Nameethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cc(C(=O)CCBr)ccc2OC)c1
InChIInChI=1S/C20H21BrO4/c1-3-25-20(23)12-14-5-4-6-15(11-14)17-13-16(18(22)9-10-21)7-8-19(17)24-2/h4-8,11,13H,3,9-10,12H2,1-2H3
InChIKeyMVQSPINOKKMXBU-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
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1-(3-fluoro-4-methoxyphenyl)-2-(3-methylphenyl)ethanone
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2-(3-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate (CID 11795555) is ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate is CCOC(=O)Cc1cccc(-c2cc(C(=O)CCBr)ccc2OC)c1.
What is the InChIKey of ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate?
The InChIKey is MVQSPINOKKMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO4/c1-3-25-20(23)12-14-5-4-6-15(11-14)17-13-16(18(22)9-10-21)7-8-19(17)24-2/h4-8,11,13H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate?
ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate has a molecular weight of 405.29 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate is sourced from PubChem (CID 11795555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).