3-phenylpropyl 3,4,5-trihydroxybenzoate

C16H16O5 — CID 86058316

IUPAC3-phenylpropyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H16O5/c17-13-9-12(10-14(18)15(13)19)16(20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,17-19H,4,7-8H2
InChIKeyOPLMDECSSJUIJU-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.59
Rot. Bonds5

About 3-phenylpropyl 3,4,5-trihydroxybenzoate

3-phenylpropyl 3,4,5-trihydroxybenzoate (PubChem CID 86058316) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-phenylpropyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3,4,5-trihydroxybenzoate
PubChem CID86058316
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-phenylpropyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H16O5/c17-13-9-12(10-14(18)15(13)19)16(20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,17-19H,4,7-8H2
InChIKeyOPLMDECSSJUIJU-UHFFFAOYSA-N
XLogP2.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-phenylpropyl 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3,4,5-trihydroxybenzoate
CID 16656514
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
3-phenylpropyl 4-chlorobenzoate
CID 576426
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
propyl 3,4,5-trihydroxybenzoate
CID 4947
2-phenylethyl 4-hydroxybenzoate
CID 11977778
bis(3-phenylpropyl) hexanedioate
CID 59854363
4-(2-phenylethylamino)butyl benzoate
CID 70832782

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 3-phenylpropyl 3,4,5-trihydroxybenzoate (CID 86058316) is 3-phenylpropyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 3-phenylpropyl 3,4,5-trihydroxybenzoate is O=C(OCCCc1ccccc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-phenylpropyl 3,4,5-trihydroxybenzoate?
The InChIKey is OPLMDECSSJUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c17-13-9-12(10-14(18)15(13)19)16(20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,17-19H,4,7-8H2.
What are the key properties of 3-phenylpropyl 3,4,5-trihydroxybenzoate?
3-phenylpropyl 3,4,5-trihydroxybenzoate has a molecular weight of 288.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 86058316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).