[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate

C20H20O5 — CID 174671749

IUPAC[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OC(Oc1ccc(C(=O)c2ccccc2)cc1)C(C)O
InChIInChI=1S/C20H20O5/c1-3-7-18(22)25-20(14(2)21)24-17-12-10-16(11-13-17)19(23)15-8-5-4-6-9-15/h3-14,20-21H,1-2H3
InChIKeyWJGCBZOREIVVNA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.12
Rot. Bonds7

About [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate

[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate (PubChem CID 174671749) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate
PubChem CID174671749
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OC(Oc1ccc(C(=O)c2ccccc2)cc1)C(C)O
InChIInChI=1S/C20H20O5/c1-3-7-18(22)25-20(14(2)21)24-17-12-10-16(11-13-17)19(23)15-8-5-4-6-9-15/h3-14,20-21H,1-2H3
InChIKeyWJGCBZOREIVVNA-UHFFFAOYSA-N
XLogP3.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
butane-2,3-diol;diphenylmethanone
CID 175235923
[4-[1-(diethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 169225827
[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-phenylmethanone
CID 144654455
(2R)-2-(4-benzoylphenoxy)-N-propan-2-ylpropanamide
CID 40747363
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 141091325
sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone
CID 157398737
[1-(4-benzoylphenoxy)-2-hydroxyethyl] prop-2-enoate
CID 67527646
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
[(E)-but-2-enoyl] benzoate
CID 87397529
diphenylmethanone;gold
CID 174931146
[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139748100

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate (CID 174671749) is [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OC(Oc1ccc(C(=O)c2ccccc2)cc1)C(C)O.
What is the InChIKey of [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate?
The InChIKey is WJGCBZOREIVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-7-18(22)25-20(14(2)21)24-17-12-10-16(11-13-17)19(23)15-8-5-4-6-9-15/h3-14,20-21H,1-2H3.
What are the key properties of [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate?
[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate has a molecular weight of 340.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 174671749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).