2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate

C17H18O4 — CID 71010789

IUPAC2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCC(O)CO)cc2)cc1
InChIInChI=1S/C17H18O4/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(20)21-11-16(19)10-18/h2-9,16,18-19H,10-11H2,1H3
InChIKeyBESYNRYFQGWTMR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds5

About 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate

2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate (PubChem CID 71010789) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
PubChem CID71010789
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCC(O)CO)cc2)cc1
InChIInChI=1S/C17H18O4/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(20)21-11-16(19)10-18/h2-9,16,18-19H,10-11H2,1H3
InChIKeyBESYNRYFQGWTMR-UHFFFAOYSA-N
XLogP2.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate (CID 71010789) is 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OCC(O)CO)cc2)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate?
The InChIKey is BESYNRYFQGWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(20)21-11-16(19)10-18/h2-9,16,18-19H,10-11H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate?
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 71010789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).