methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate

C18H20O4 — CID 11990868

IUPACmethyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)C(c1ccccc1OCc1ccccc1)C(C)O
InChIInChI=1S/C18H20O4/c1-13(19)17(18(20)21-2)15-10-6-7-11-16(15)22-12-14-8-4-3-5-9-14/h3-11,13,17,19H,12H2,1-2H3
InChIKeyWXBDFAXMGQGIDS-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate

methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate (PubChem CID 11990868) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
PubChem CID11990868
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namemethyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)C(c1ccccc1OCc1ccccc1)C(C)O
InChIInChI=1S/C18H20O4/c1-13(19)17(18(20)21-2)15-10-6-7-11-16(15)22-12-14-8-4-3-5-9-14/h3-11,13,17,19H,12H2,1-2H3
InChIKeyWXBDFAXMGQGIDS-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
methyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate
CID 171251115
methyl (2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoate
CID 70238242
(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
(1R,2S)-1-amino-3-methyl-1-(2-phenylmethoxyphenyl)pentan-2-ol
CID 171265324
(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062
propyl 3-hydroxy-3-(2-phenylmethoxyphenyl)propanoate
CID 54420934
2-(2-phenylmethoxyphenyl)butane-1,3-diamine
CID 57280204
4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid
CID 46843530
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate?
The IUPAC name of methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate (CID 11990868) is methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate?
The canonical SMILES for methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate is COC(=O)C(c1ccccc1OCc1ccccc1)C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate?
The InChIKey is WXBDFAXMGQGIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-13(19)17(18(20)21-2)15-10-6-7-11-16(15)22-12-14-8-4-3-5-9-14/h3-11,13,17,19H,12H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate?
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate has a molecular weight of 300.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate is sourced from PubChem (CID 11990868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).