methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate

C17H18O4 — CID 11277619

IUPACmethyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyLDEMOWMMKVQUEX-INIZCTEOSA-N
MW286.33 g/mol
LogP2.34
Rot. Bonds6

About methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 11277619) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID11277619
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyLDEMOWMMKVQUEX-INIZCTEOSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate (CID 11277619) is methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@@H](O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is LDEMOWMMKVQUEX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 286.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 11277619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).