methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate

C16H16O5 — CID 141200863

IUPACmethyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate
SMILESCOC(=O)c1ccc(O)cc1C(C)(O)Oc1ccccc1
InChIInChI=1S/C16H16O5/c1-16(19,21-12-6-4-3-5-7-12)14-10-11(17)8-9-13(14)15(18)20-2/h3-10,17,19H,1-2H3
InChIKeyZHKRSQZOSNITEZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.42
Rot. Bonds4

About methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate

methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate (PubChem CID 141200863) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate
PubChem CID141200863
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate
SMILESCOC(=O)c1ccc(O)cc1C(C)(O)Oc1ccccc1
InChIInChI=1S/C16H16O5/c1-16(19,21-12-6-4-3-5-7-12)14-10-11(17)8-9-13(14)15(18)20-2/h3-10,17,19H,1-2H3
InChIKeyZHKRSQZOSNITEZ-UHFFFAOYSA-N
XLogP2.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
methyl 2-[2-amino-1-(6-hydroxynaphthalen-2-yl)oxy-2-oxo-1-phenylethyl]benzoate
CID 67625357
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
phenyl 2-(5-hydroxy-2-methoxyphenyl)-2-methylpropanoate
CID 91467152
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
CID 19107218
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-acetylazulene-1-carboxylate
CID 11241652

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate?
The IUPAC name of methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate (CID 141200863) is methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate.
What is the SMILES notation for methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate?
The canonical SMILES for methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate is COC(=O)c1ccc(O)cc1C(C)(O)Oc1ccccc1.
What is the InChIKey of methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate?
The InChIKey is ZHKRSQZOSNITEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-16(19,21-12-6-4-3-5-7-12)14-10-11(17)8-9-13(14)15(18)20-2/h3-10,17,19H,1-2H3.
What are the key properties of methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate?
methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate has a molecular weight of 288.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-(1-hydroxy-1-phenoxyethyl)benzoate is sourced from PubChem (CID 141200863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).