phenyl 2-(1-hydroxypropoxy)benzoate

C16H16O4 — CID 70565841

IUPACphenyl 2-(1-hydroxypropoxy)benzoate
SMILESCCC(O)Oc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H16O4/c1-2-15(17)20-14-11-7-6-10-13(14)16(18)19-12-8-4-3-5-9-12/h3-11,15,17H,2H2,1H3
InChIKeyKKPKMGVDXSJPDF-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.01
Rot. Bonds5

About phenyl 2-(1-hydroxypropoxy)benzoate

phenyl 2-(1-hydroxypropoxy)benzoate (PubChem CID 70565841) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is phenyl 2-(1-hydroxypropoxy)benzoate.

Molecular Properties

Compound Namephenyl 2-(1-hydroxypropoxy)benzoate
PubChem CID70565841
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namephenyl 2-(1-hydroxypropoxy)benzoate
SMILESCCC(O)Oc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C16H16O4/c1-2-15(17)20-14-11-7-6-10-13(14)16(18)19-12-8-4-3-5-9-12/h3-11,15,17H,2H2,1H3
InChIKeyKKPKMGVDXSJPDF-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(1,2-dihydroxyethoxy)benzoate
CID 19438474
phenyl 2-butanoyloxybenzoate
CID 174960462
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-phenoxybenzoate
CID 2471273
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
phenyl 2-(2-oxoethoxy)benzoate
CID 54027293
(4-benzoylphenyl) 2-ethoxybenzoate
CID 1234623
phenyl 2-acetylbenzoate
CID 102060857
phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate
CID 23013103

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(1-hydroxypropoxy)benzoate?
The IUPAC name of phenyl 2-(1-hydroxypropoxy)benzoate (CID 70565841) is phenyl 2-(1-hydroxypropoxy)benzoate.
What is the SMILES notation for phenyl 2-(1-hydroxypropoxy)benzoate?
The canonical SMILES for phenyl 2-(1-hydroxypropoxy)benzoate is CCC(O)Oc1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(1-hydroxypropoxy)benzoate?
The InChIKey is KKPKMGVDXSJPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-15(17)20-14-11-7-6-10-13(14)16(18)19-12-8-4-3-5-9-12/h3-11,15,17H,2H2,1H3.
What are the key properties of phenyl 2-(1-hydroxypropoxy)benzoate?
phenyl 2-(1-hydroxypropoxy)benzoate has a molecular weight of 272.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1-hydroxypropoxy)benzoate is sourced from PubChem (CID 70565841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).