[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate

C20H22O4 — CID 91152074

IUPAC[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H22O4/c1-2-8-20(22)24-15-18(21)14-23-19-12-7-6-11-17(19)13-16-9-4-3-5-10-16/h2-12,18,21H,13-15H2,1H3
InChIKeyYJUFOWGYXUNVIE-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.14
Rot. Bonds8

About [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate

[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate (PubChem CID 91152074) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
PubChem CID91152074
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H22O4/c1-2-8-20(22)24-15-18(21)14-23-19-12-7-6-11-17(19)13-16-9-4-3-5-10-16/h2-12,18,21H,13-15H2,1H3
InChIKeyYJUFOWGYXUNVIE-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 141091325
benzyl (E)-but-2-enoate
CID 5356259
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
2-phenylethyl (E)-but-2-enoate
CID 5354304
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
2-(2-benzylphenoxy)-N-(2-methylpropyl)acetamide
CID 112779271
[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate (CID 91152074) is [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COc1ccccc1Cc1ccccc1.
What is the InChIKey of [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate?
The InChIKey is YJUFOWGYXUNVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-8-20(22)24-15-18(21)14-23-19-12-7-6-11-17(19)13-16-9-4-3-5-10-16/h2-12,18,21H,13-15H2,1H3.
What are the key properties of [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate?
[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 91152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).