methyl 3-(2-hydroxy-2-phenylethoxy)benzoate

C16H16O4 — CID 109414098

IUPACmethyl 3-(2-hydroxy-2-phenylethoxy)benzoate
SMILESCOC(=O)c1cccc(OCC(O)c2ccccc2)c1
InChIInChI=1S/C16H16O4/c1-19-16(18)13-8-5-9-14(10-13)20-11-15(17)12-6-3-2-4-7-12/h2-10,15,17H,11H2,1H3
InChIKeyLODSJJNGMUBOCF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.59
Rot. Bonds5

About methyl 3-(2-hydroxy-2-phenylethoxy)benzoate

methyl 3-(2-hydroxy-2-phenylethoxy)benzoate (PubChem CID 109414098) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-(2-hydroxy-2-phenylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxy-2-phenylethoxy)benzoate
PubChem CID109414098
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl 3-(2-hydroxy-2-phenylethoxy)benzoate
SMILESCOC(=O)c1cccc(OCC(O)c2ccccc2)c1
InChIInChI=1S/C16H16O4/c1-19-16(18)13-8-5-9-14(10-13)20-11-15(17)12-6-3-2-4-7-12/h2-10,15,17H,11H2,1H3
InChIKeyLODSJJNGMUBOCF-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-ethoxybenzoate
CID 3267781
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 3-(phenylmethoxymethoxy)benzoate
CID 175253615
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-anilinooxybenzoate
CID 54183467
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
3-[2-(4-fluorophenyl)-2-hydroxyethoxy]-N,N-dimethylbenzamide
CID 109416235
(1S)-2-[3-(2-aminoethoxy)phenoxy]-1-phenylethanol
CID 130373001
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
3-[2-(3-bromophenyl)-2-hydroxyethoxy]benzamide
CID 109416216

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxy-2-phenylethoxy)benzoate?
The IUPAC name of methyl 3-(2-hydroxy-2-phenylethoxy)benzoate (CID 109414098) is methyl 3-(2-hydroxy-2-phenylethoxy)benzoate.
What is the SMILES notation for methyl 3-(2-hydroxy-2-phenylethoxy)benzoate?
The canonical SMILES for methyl 3-(2-hydroxy-2-phenylethoxy)benzoate is COC(=O)c1cccc(OCC(O)c2ccccc2)c1.
What is the InChIKey of methyl 3-(2-hydroxy-2-phenylethoxy)benzoate?
The InChIKey is LODSJJNGMUBOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-16(18)13-8-5-9-14(10-13)20-11-15(17)12-6-3-2-4-7-12/h2-10,15,17H,11H2,1H3.
What are the key properties of methyl 3-(2-hydroxy-2-phenylethoxy)benzoate?
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxy-2-phenylethoxy)benzoate is sourced from PubChem (CID 109414098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).