3-phenylpropyl 3-hydroxybenzoate

C16H16O3 — CID 16641326

IUPAC3-phenylpropyl 3-hydroxybenzoate
SMILESO=C(OCCCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C16H16O3/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,5,8,11H2
InChIKeyYIRVGCWBPCGFEC-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.18
Rot. Bonds5

About 3-phenylpropyl 3-hydroxybenzoate

3-phenylpropyl 3-hydroxybenzoate (PubChem CID 16641326) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-phenylpropyl 3-hydroxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-hydroxybenzoate
PubChem CID16641326
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-phenylpropyl 3-hydroxybenzoate
SMILESO=C(OCCCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C16H16O3/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,5,8,11H2
InChIKeyYIRVGCWBPCGFEC-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxybenzoate
CID 11736317
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
3-phenylpropyl 4-chlorobenzoate
CID 576426
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-phenylethyl 4-hydroxybenzoate
CID 11977778
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-hydroxybenzoate?
The IUPAC name of 3-phenylpropyl 3-hydroxybenzoate (CID 16641326) is 3-phenylpropyl 3-hydroxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3-hydroxybenzoate?
The canonical SMILES for 3-phenylpropyl 3-hydroxybenzoate is O=C(OCCCc1ccccc1)c1cccc(O)c1.
What is the InChIKey of 3-phenylpropyl 3-hydroxybenzoate?
The InChIKey is YIRVGCWBPCGFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-15-10-4-9-14(12-15)16(18)19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,5,8,11H2.
What are the key properties of 3-phenylpropyl 3-hydroxybenzoate?
3-phenylpropyl 3-hydroxybenzoate has a molecular weight of 256.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-hydroxybenzoate is sourced from PubChem (CID 16641326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).