2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate

C16H16O4 — CID 138558195

IUPAC2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)c(O)c1)OCCc1ccccc1
InChIInChI=1S/C16H16O4/c17-14-7-6-13(10-15(14)18)11-16(19)20-9-8-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11H2
InChIKeyBULOQSQVPWXQIW-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.43
Rot. Bonds5

About 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate

2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate (PubChem CID 138558195) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate.

Molecular Properties

Compound Name2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
PubChem CID138558195
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)c(O)c1)OCCc1ccccc1
InChIInChI=1S/C16H16O4/c17-14-7-6-13(10-15(14)18)11-16(19)20-9-8-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11H2
InChIKeyBULOQSQVPWXQIW-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-phenoxyethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231770
2-phenylethyl 2-(2-bromophenyl)acetate
CID 141456939
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-phenylethyl 2-(2-formylphenyl)acetate
CID 169081961
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate
CID 158267909

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate?
The IUPAC name of 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate (CID 138558195) is 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate.
What is the SMILES notation for 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate?
The canonical SMILES for 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate is O=C(Cc1ccc(O)c(O)c1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate?
The InChIKey is BULOQSQVPWXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-14-7-6-13(10-15(14)18)11-16(19)20-9-8-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11H2.
What are the key properties of 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate?
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate has a molecular weight of 272.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate is sourced from PubChem (CID 138558195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).