[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate

C21H22O5 — CID 175051877

IUPAC[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H22O5/c1-14(2)21(24)26-13-15(3)12-25-17-9-10-18(19(22)11-17)20(23)16-7-5-4-6-8-16/h4-11,15,22H,1,12-13H2,2-3H3
InChIKeyJVKXQRCHGCHWSY-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.76
Rot. Bonds8

About [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate

[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 175051877) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID175051877
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H22O5/c1-14(2)21(24)26-13-15(3)12-25-17-9-10-18(19(22)11-17)20(23)16-7-5-4-6-8-16/h4-11,15,22H,1,12-13H2,2-3H3
InChIKeyJVKXQRCHGCHWSY-UHFFFAOYSA-N
XLogP3.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
CID 23434433
5-(4-benzoyl-3-hydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174534430
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
[3-(4-benzoyl-3-hydroxyphenyl)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 22102020
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
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
[4-[3-(4-benzoyl-3-hydroxyphenoxy)butan-2-yloxy]-2-hydroxyphenyl]-phenylmethanone
CID 158500330
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]methyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 66671823
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate (CID 175051877) is [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is JVKXQRCHGCHWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14(2)21(24)26-13-15(3)12-25-17-9-10-18(19(22)11-17)20(23)16-7-5-4-6-8-16/h4-11,15,22H,1,12-13H2,2-3H3.
What are the key properties of [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate?
[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 175051877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).