2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate

C19H18O6 — CID 141385428

IUPAC2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C19H18O6/c1-12(2)19(23)25-11-10-24-15-9-8-14(17(21)18(15)22)16(20)13-6-4-3-5-7-13/h3-9,21-22H,1,10-11H2,2H3
InChIKeyVLOKAINOMVCMKI-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.83
Rot. Bonds7

About 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate

2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate (PubChem CID 141385428) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
PubChem CID141385428
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C19H18O6/c1-12(2)19(23)25-11-10-24-15-9-8-14(17(21)18(15)22)16(20)13-6-4-3-5-7-13/h3-9,21-22H,1,10-11H2,2H3
InChIKeyVLOKAINOMVCMKI-UHFFFAOYSA-N
XLogP2.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174599139
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 174820774
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
2-(2-hydroxy-3-propylphenoxy)ethyl 2-methylprop-2-enoate
CID 164966256
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate (CID 141385428) is 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1O.
What is the InChIKey of 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is VLOKAINOMVCMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-12(2)19(23)25-11-10-24-15-9-8-14(17(21)18(15)22)16(20)13-6-4-3-5-7-13/h3-9,21-22H,1,10-11H2,2H3.
What are the key properties of 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).