2-phenylpropyl 3,4,5-trihydroxybenzoate

C16H16O5 — CID 87719767

IUPAC2-phenylpropyl 3,4,5-trihydroxybenzoate
SMILESCC(COC(=O)c1cc(O)c(O)c(O)c1)c1ccccc1
InChIInChI=1S/C16H16O5/c1-10(11-5-3-2-4-6-11)9-21-16(20)12-7-13(17)15(19)14(18)8-12/h2-8,10,17-19H,9H2,1H3
InChIKeyJGJYFADKAUAFFM-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.76
Rot. Bonds4

About 2-phenylpropyl 3,4,5-trihydroxybenzoate

2-phenylpropyl 3,4,5-trihydroxybenzoate (PubChem CID 87719767) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-phenylpropyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name2-phenylpropyl 3,4,5-trihydroxybenzoate
PubChem CID87719767
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2-phenylpropyl 3,4,5-trihydroxybenzoate
SMILESCC(COC(=O)c1cc(O)c(O)c(O)c1)c1ccccc1
InChIInChI=1S/C16H16O5/c1-10(11-5-3-2-4-6-11)9-21-16(20)12-7-13(17)15(19)14(18)8-12/h2-8,10,17-19H,9H2,1H3
InChIKeyJGJYFADKAUAFFM-UHFFFAOYSA-N
XLogP2.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-phenylpropyl 2-methylpropanoate
CID 576240
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
2-(2-hydroxy-4-methylphenyl)propyl benzoate
CID 132501075
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
2-phenylpropyl 2-chloro-2-oxoacetate
CID 57296608
[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate
CID 118343579
[2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3,4,5-trihydroxybenzoate
CID 59350295
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
CID 141277770

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 2-phenylpropyl 3,4,5-trihydroxybenzoate (CID 87719767) is 2-phenylpropyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 2-phenylpropyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 2-phenylpropyl 3,4,5-trihydroxybenzoate is CC(COC(=O)c1cc(O)c(O)c(O)c1)c1ccccc1.
What is the InChIKey of 2-phenylpropyl 3,4,5-trihydroxybenzoate?
The InChIKey is JGJYFADKAUAFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10(11-5-3-2-4-6-11)9-21-16(20)12-7-13(17)15(19)14(18)8-12/h2-8,10,17-19H,9H2,1H3.
What are the key properties of 2-phenylpropyl 3,4,5-trihydroxybenzoate?
2-phenylpropyl 3,4,5-trihydroxybenzoate has a molecular weight of 288.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 87719767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).