2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate

C17H16O4 — CID 174542876

IUPAC2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
SMILESO=C(CCc1ccc(O)c(O)c1)OC=Cc1ccccc1
InChIInChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-6,8,10-12,18-19H,7,9H2
InChIKeyBFXXTAPLEWHGJP-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.24
Rot. Bonds5

About 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate

2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 174542876) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
PubChem CID174542876
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
SMILESO=C(CCc1ccc(O)c(O)c1)OC=Cc1ccccc1
InChIInChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-6,8,10-12,18-19H,7,9H2
InChIKeyBFXXTAPLEWHGJP-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-(2,3-dihydroxyphenyl)propanoate
CID 174542886
2-phenylethenyl 3-hydroxypropanoate
CID 174401435
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
2-phenylethenyl propanoate
CID 15502186
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-phenylethenyl 3-(2,5-dimethoxyphenyl)propanoate
CID 174542890
1-[3-(3,4-dihydroxyphenyl)propanoyl]-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-6-one
CID 118717705
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol
CID 162931197
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
CID 91231886

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate (CID 174542876) is 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate is O=C(CCc1ccc(O)c(O)c1)OC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is BFXXTAPLEWHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-6,8,10-12,18-19H,7,9H2.
What are the key properties of 2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate?
2-phenylethenyl 3-(3,4-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-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 174542876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).