phenyl 4-(3-hydroxybutoxy)benzoate

C17H18O4 — CID 163536234

IUPACphenyl 4-(3-hydroxybutoxy)benzoate
SMILESCC(O)CCOc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-13(18)11-12-20-15-9-7-14(8-10-15)17(19)21-16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3
InChIKeyDXESGQFHLXTNIL-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.06
Rot. Bonds6

About phenyl 4-(3-hydroxybutoxy)benzoate

phenyl 4-(3-hydroxybutoxy)benzoate (PubChem CID 163536234) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is phenyl 4-(3-hydroxybutoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-(3-hydroxybutoxy)benzoate
PubChem CID163536234
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namephenyl 4-(3-hydroxybutoxy)benzoate
SMILESCC(O)CCOc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-13(18)11-12-20-15-9-7-14(8-10-15)17(19)21-16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3
InChIKeyDXESGQFHLXTNIL-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
CID 514085
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(3-hydroxybutoxy)benzoate?
The IUPAC name of phenyl 4-(3-hydroxybutoxy)benzoate (CID 163536234) is phenyl 4-(3-hydroxybutoxy)benzoate.
What is the SMILES notation for phenyl 4-(3-hydroxybutoxy)benzoate?
The canonical SMILES for phenyl 4-(3-hydroxybutoxy)benzoate is CC(O)CCOc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-(3-hydroxybutoxy)benzoate?
The InChIKey is DXESGQFHLXTNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-13(18)11-12-20-15-9-7-14(8-10-15)17(19)21-16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3.
What are the key properties of phenyl 4-(3-hydroxybutoxy)benzoate?
phenyl 4-(3-hydroxybutoxy)benzoate has a molecular weight of 286.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(3-hydroxybutoxy)benzoate is sourced from PubChem (CID 163536234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).