1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate

C19H18O6 — CID 174820774

IUPAC1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Oc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C19H18O6/c1-11(2)19(23)25-12(3)24-15-10-9-14(17(21)18(15)22)16(20)13-7-5-4-6-8-13/h4-10,12,21-22H,1H2,2-3H3
InChIKeyWWDMRCJJIFOAKH-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate

1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate (PubChem CID 174820774) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
PubChem CID174820774
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Oc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C19H18O6/c1-11(2)19(23)25-12(3)24-15-10-9-14(17(21)18(15)22)16(20)13-7-5-4-6-8-13/h4-10,12,21-22H,1H2,2-3H3
InChIKeyWWDMRCJJIFOAKH-UHFFFAOYSA-N
XLogP3.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174599139
[4-[1-(2-methylprop-2-enoyloxy)ethoxy]naphthalen-1-yl] 2-methylprop-2-enoate
CID 139636295
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22011551
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
4-aminopentan-2-yl 2-methylprop-2-enoate;diphenylmethanone
CID 175127791
1-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 175289808
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
(1-benzamido-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 134463310
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate (CID 174820774) is 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Oc1ccc(C(=O)c2ccccc2)c(O)c1O.
What is the InChIKey of 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is WWDMRCJJIFOAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-11(2)19(23)25-12(3)24-15-10-9-14(17(21)18(15)22)16(20)13-7-5-4-6-8-13/h4-10,12,21-22H,1H2,2-3H3.
What are the key properties of 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate?
1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174820774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).