ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate

C17H16O4 — CID 68979803

IUPACethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
SMILESCCOC(=O)c1cccc(C=Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C17H16O4/c1-2-21-17(20)14-5-3-4-12(10-14)6-7-13-8-9-15(18)16(19)11-13/h3-11,18-19H,2H2,1H3
InChIKeyPNLQUGXDFLLFBB-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.44
Rot. Bonds4

About ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate

ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate (PubChem CID 68979803) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
PubChem CID68979803
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
SMILESCCOC(=O)c1cccc(C=Cc2ccc(O)c(O)c2)c1
InChIInChI=1S/C17H16O4/c1-2-21-17(20)14-5-3-4-12(10-14)6-7-13-8-9-15(18)16(19)11-13/h3-11,18-19H,2H2,1H3
InChIKeyPNLQUGXDFLLFBB-UHFFFAOYSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.44
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-chloroprop-1-enyl)benzoate
CID 169477820
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
ethyl 3-acetylbenzoate
CID 11298463
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 3-(125I)iodobenzoate
CID 122674762
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine);ruthenium
CID 156734946
ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate
CID 22381083

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate?
The IUPAC name of ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate (CID 68979803) is ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate?
The canonical SMILES for ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate is CCOC(=O)c1cccc(C=Cc2ccc(O)c(O)c2)c1.
What is the InChIKey of ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate?
The InChIKey is PNLQUGXDFLLFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-21-17(20)14-5-3-4-12(10-14)6-7-13-8-9-15(18)16(19)11-13/h3-11,18-19H,2H2,1H3.
What are the key properties of ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate?
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate has a molecular weight of 284.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 68979803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).