propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate

C14H18Br2O4 — CID 11025971

IUPACpropan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate
SMILESCCO[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)OC(C)C
InChIInChI=1S/C14H18Br2O4/c1-4-19-12(14(18)20-8(2)3)7-9-5-10(15)13(17)11(16)6-9/h5-6,8,12,17H,4,7H2,1-3H3/t12-/m0/s1
InChIKeyVMPWOEOXXNXWDC-LBPRGKRZSA-N
MW410.10 g/mol
LogP3.82
Rot. Bonds6

About propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate

propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate (PubChem CID 11025971) has the molecular formula C14H18Br2O4 and a molecular weight of 410.10 g/mol. Its IUPAC name is propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate
PubChem CID11025971
Molecular FormulaC14H18Br2O4
Molecular Weight410.10 g/mol
Exact Mass407.96
IUPAC Namepropan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate
SMILESCCO[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)OC(C)C
InChIInChI=1S/C14H18Br2O4/c1-4-19-12(14(18)20-8(2)3)7-9-5-10(15)13(17)11(16)6-9/h5-6,8,12,17H,4,7H2,1-3H3/t12-/m0/s1
InChIKeyVMPWOEOXXNXWDC-LBPRGKRZSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.10
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate?
The IUPAC name of propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate (CID 11025971) is propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate?
The canonical SMILES for propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate is CCO[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate?
The InChIKey is VMPWOEOXXNXWDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18Br2O4/c1-4-19-12(14(18)20-8(2)3)7-9-5-10(15)13(17)11(16)6-9/h5-6,8,12,17H,4,7H2,1-3H3/t12-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate?
propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate has a molecular weight of 410.10 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate is sourced from PubChem (CID 11025971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).