1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate

C21H22O5 — CID 23434433

IUPAC1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H22O5/c1-4-16(26-21(24)14(2)3)13-25-17-10-11-18(19(22)12-17)20(23)15-8-6-5-7-9-15/h5-12,16,22H,2,4,13H2,1,3H3
InChIKeyDMHHPZDVCHBXOI-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.90
Rot. Bonds8

About 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate

1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate (PubChem CID 23434433) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
PubChem CID23434433
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H22O5/c1-4-16(26-21(24)14(2)3)13-25-17-10-11-18(19(22)12-17)20(23)15-8-6-5-7-9-15/h5-12,16,22H,2,4,13H2,1,3H3
InChIKeyDMHHPZDVCHBXOI-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
CID 175051877
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate
CID 54074924
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
5-(4-benzoyl-3-hydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174534430
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
CID 142563865
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate (CID 23434433) is 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate?
The InChIKey is DMHHPZDVCHBXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-4-16(26-21(24)14(2)3)13-25-17-10-11-18(19(22)12-17)20(23)15-8-6-5-7-9-15/h5-12,16,22H,2,4,13H2,1,3H3.
What are the key properties of 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate?
1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23434433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).