methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate

C17H18O5 — CID 89447868

IUPACmethyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C17H18O5/c1-21-17(20)14-4-2-12(3-5-14)13-6-8-16(9-7-13)22-11-15(19)10-18/h2-9,15,18-19H,10-11H2,1H3
InChIKeyGLXWNNGJOHGNRH-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.87
Rot. Bonds6

About methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate

methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate (PubChem CID 89447868) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
PubChem CID89447868
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C17H18O5/c1-21-17(20)14-4-2-12(3-5-14)13-6-8-16(9-7-13)22-11-15(19)10-18/h2-9,15,18-19H,10-11H2,1H3
InChIKeyGLXWNNGJOHGNRH-UHFFFAOYSA-N
XLogP1.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one
CID 21117733
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate (CID 89447868) is methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate?
The InChIKey is GLXWNNGJOHGNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-21-17(20)14-4-2-12(3-5-14)13-6-8-16(9-7-13)22-11-15(19)10-18/h2-9,15,18-19H,10-11H2,1H3.
What are the key properties of methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate?
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate is sourced from PubChem (CID 89447868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).