2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate

C19H18O5 — CID 169082390

IUPAC2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C19H18O5/c1-12(2)19(23)24-11-10-14-16(20)9-8-15(18(14)22)17(21)13-6-4-3-5-7-13/h3-9,20,22H,1,10-11H2,2H3
InChIKeyJUEFLPFOBTVUCG-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.99
Rot. Bonds6

About 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate

2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate (PubChem CID 169082390) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
PubChem CID169082390
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C19H18O5/c1-12(2)19(23)24-11-10-14-16(20)9-8-15(18(14)22)17(21)13-6-4-3-5-7-13/h3-9,20,22H,1,10-11H2,2H3
InChIKeyJUEFLPFOBTVUCG-UHFFFAOYSA-N
XLogP2.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 141385428
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174599139
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
5-(4-benzoyl-3-hydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174534430
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
[3-(4-benzoyl-3-hydroxyphenyl)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 22102020
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
CID 175051877

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate (CID 169082390) is 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1c(O)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is JUEFLPFOBTVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-12(2)19(23)24-11-10-14-16(20)9-8-15(18(14)22)17(21)13-6-4-3-5-7-13/h3-9,20,22H,1,10-11H2,2H3.
What are the key properties of 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate?
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169082390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).