phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate

C19H18O5 — CID 175385549

IUPACphenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(C(=O)CC(=O)OCOCC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18O5/c1-14-7-9-16(10-8-14)17(20)11-19(22)24-13-23-12-18(21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyXKDJOBXGOMSZKH-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.97
Rot. Bonds8

About phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate

phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 175385549) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namephenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
PubChem CID175385549
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namephenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(C(=O)CC(=O)OCOCC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18O5/c1-14-7-9-16(10-8-14)17(20)11-19(22)24-13-23-12-18(21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyXKDJOBXGOMSZKH-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 6332799
CID 6332799
2-phenacyloxy-1-phenylethanone
CID 12781821
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
4,4-difluoro-1-(4-methylphenyl)-3-phenylbut-3-en-1-one
CID 132577802
bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
CID 139902504
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938

Frequently Asked Questions

What is the IUPAC name of phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate (CID 175385549) is phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate is Cc1ccc(C(=O)CC(=O)OCOCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is XKDJOBXGOMSZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-14-7-9-16(10-8-14)17(20)11-19(22)24-13-23-12-18(21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate?
phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 326.35 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 175385549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).