2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate

C17H16O4 — CID 174542886

IUPAC2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate
SMILESO=C(CCc1cccc(O)c1O)OC=Cc1ccccc1
InChIInChI=1S/C17H16O4/c18-15-8-4-7-14(17(15)20)9-10-16(19)21-12-11-13-5-2-1-3-6-13/h1-8,11-12,18,20H,9-10H2
InChIKeyIHDKOHWGXZJONJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.24
Rot. Bonds5

About 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate

2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate (PubChem CID 174542886) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate
PubChem CID174542886
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate
SMILESO=C(CCc1cccc(O)c1O)OC=Cc1ccccc1
InChIInChI=1S/C17H16O4/c18-15-8-4-7-14(17(15)20)9-10-16(19)21-12-11-13-5-2-1-3-6-13/h1-8,11-12,18,20H,9-10H2
InChIKeyIHDKOHWGXZJONJ-UHFFFAOYSA-N
XLogP3.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
CID 174542876
2-phenylethenyl 3-hydroxypropanoate
CID 174401435
2-phenylethenyl 3-(2,5-dimethoxyphenyl)propanoate
CID 174542890
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
2-phenylethenyl propanoate
CID 15502186
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
3-(3-phenylprop-2-enyl)benzene-1,2-diol
CID 54349288
bis(naphthalen-1-ol);2-phenylethenyl prop-2-enoate
CID 174753482
bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate
CID 174992498
2-phenylethenyl 2-oxobutanoate
CID 68843055
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate?
The IUPAC name of 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate (CID 174542886) is 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate.
What is the SMILES notation for 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate?
The canonical SMILES for 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate is O=C(CCc1cccc(O)c1O)OC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate?
The InChIKey is IHDKOHWGXZJONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-15-8-4-7-14(17(15)20)9-10-16(19)21-12-11-13-5-2-1-3-6-13/h1-8,11-12,18,20H,9-10H2.
What are the key properties of 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate?
2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate has a molecular weight of 284.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate is sourced from PubChem (CID 174542886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).