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

C23H26O6 — CID 174599139

IUPAC4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CC)Oc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C23H26O6/c1-4-17(11-8-14-28-23(27)15(2)3)29-19-13-12-18(21(25)22(19)26)20(24)16-9-6-5-7-10-16/h5-7,9-10,12-13,17,25-26H,2,4,8,11,14H2,1,3H3
InChIKeyPNGVJMKHPGXZNF-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.39
Rot. Bonds10

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

4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate (PubChem CID 174599139) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
PubChem CID174599139
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CC)Oc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C23H26O6/c1-4-17(11-8-14-28-23(27)15(2)3)29-19-13-12-18(21(25)22(19)26)20(24)16-9-6-5-7-10-16/h5-7,9-10,12-13,17,25-26H,2,4,8,11,14H2,1,3H3
InChIKeyPNGVJMKHPGXZNF-UHFFFAOYSA-N
XLogP4.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.39
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 2-methylprop-2-enoate
CID 141385428
1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 174820774
5-(4-benzoyl-3-hydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174534430
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
CID 177252915
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
CID 23434433
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate?
The IUPAC name of 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate (CID 174599139) is 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(CC)Oc1ccc(C(=O)c2ccccc2)c(O)c1O.
What is the InChIKey of 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate?
The InChIKey is PNGVJMKHPGXZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-4-17(11-8-14-28-23(27)15(2)3)29-19-13-12-18(21(25)22(19)26)20(24)16-9-6-5-7-10-16/h5-7,9-10,12-13,17,25-26H,2,4,8,11,14H2,1,3H3.
What are the key properties of 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate?
4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 174599139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).