[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate

C17H18O4 — CID 11437635

IUPAC[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
SMILESO=C(OC[C@@H](O)CCO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O4/c18-11-10-16(19)12-21-17(20)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16,18-19H,10-12H2/t16-/m0/s1
InChIKeyHDBATHDWGVACFY-INIZCTEOSA-N
MW286.33 g/mol
LogP2.25
Rot. Bonds6

About [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate

[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate (PubChem CID 11437635) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
PubChem CID11437635
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
SMILESO=C(OC[C@@H](O)CCO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O4/c18-11-10-16(19)12-21-17(20)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16,18-19H,10-12H2/t16-/m0/s1
InChIKeyHDBATHDWGVACFY-INIZCTEOSA-N
XLogP2.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
CID 134233326
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
CID 5134016
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate?
The IUPAC name of [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate (CID 11437635) is [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate.
What is the SMILES notation for [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate?
The canonical SMILES for [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate is O=C(OC[C@@H](O)CCO)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate?
The InChIKey is HDBATHDWGVACFY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O4/c18-11-10-16(19)12-21-17(20)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16,18-19H,10-12H2/t16-/m0/s1.
What are the key properties of [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate?
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate has a molecular weight of 286.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate is sourced from PubChem (CID 11437635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).