ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate

C17H17BrO3 — CID 18620085

IUPACethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H17BrO3/c1-2-20-17(19)11-14-8-9-16(15(18)10-14)21-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyLWZWLKPUOATYRD-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate

ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate (PubChem CID 18620085) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate
PubChem CID18620085
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Nameethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate
SMILESCCOC(=O)Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H17BrO3/c1-2-20-17(19)11-14-8-9-16(15(18)10-14)21-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyLWZWLKPUOATYRD-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

p-CRESYL PHENYLACETATE
CID 60997
Anisyl phenylacetate
CID 7599
3-(4-Benzyloxyphenyl)propionic acid
CID 561372
3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate (CID 18620085) is ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate is CCOC(=O)Cc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate?
The InChIKey is LWZWLKPUOATYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-2-20-17(19)11-14-8-9-16(15(18)10-14)21-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate?
ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate has a molecular weight of 349.22 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 18620085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).