ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate

C18H19BrO3 — CID 71545011

IUPACethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Oc1ccc(Br)c(C)c1
InChIInChI=1S/C18H19BrO3/c1-3-21-18(20)17(12-14-7-5-4-6-8-14)22-15-9-10-16(19)13(2)11-15/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyZKVKHEDWJUVJTC-KRWDZBQOSA-N
MW363.25 g/mol
LogP4.31
Rot. Bonds6

About ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate

ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate (PubChem CID 71545011) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
PubChem CID71545011
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Nameethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Oc1ccc(Br)c(C)c1
InChIInChI=1S/C18H19BrO3/c1-3-21-18(20)17(12-14-7-5-4-6-8-14)22-15-9-10-16(19)13(2)11-15/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyZKVKHEDWJUVJTC-KRWDZBQOSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl (2S)-2-[4-(2-methoxyphenyl)phenoxy]-3-phenylpropanoate
CID 71545342
ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
CID 67031076
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86588891
ethyl 2-diaminophosphoryloxy-3-phenylpropanoate
CID 175144269
2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
CID 20994318
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate (CID 71545011) is ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)Oc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate?
The InChIKey is ZKVKHEDWJUVJTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-3-21-18(20)17(12-14-7-5-4-6-8-14)22-15-9-10-16(19)13(2)11-15/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate?
ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate has a molecular weight of 363.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate is sourced from PubChem (CID 71545011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).