(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate

C28H22O5 — CID 23828217

IUPAC(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
SMILESCc1ccc(Oc2ccc(OCC(=O)Oc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O5/c1-20-7-11-24(12-8-20)32-25-17-15-23(16-18-25)31-19-27(29)33-26-13-9-22(10-14-26)28(30)21-5-3-2-4-6-21/h2-18H,19H2,1H3
InChIKeyLXKDAUCZASBOSG-UHFFFAOYSA-N
MW438.48 g/mol
LogP6.00
Rot. Bonds8

About (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate

(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate (PubChem CID 23828217) has the molecular formula C28H22O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
PubChem CID23828217
Molecular FormulaC28H22O5
Molecular Weight438.48 g/mol
Exact Mass438.15
IUPAC Name(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
SMILESCc1ccc(Oc2ccc(OCC(=O)Oc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C28H22O5/c1-20-7-11-24(12-8-20)32-25-17-15-23(16-18-25)31-19-27(29)33-26-13-9-22(10-14-26)28(30)21-5-3-2-4-6-21/h2-18H,19H2,1H3
InChIKeyLXKDAUCZASBOSG-UHFFFAOYSA-N
XLogP6.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-methylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805310
(4-benzoylphenyl)-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
CID 171830981
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
(4-phenoxyphenyl) 2-[4-(diethylcarbamoyl)phenoxy]acetate
CID 18837712
N-(4-benzoylphenyl)-2-(4-methylphenoxy)acetamide
CID 837401
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
CID 8751820

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate?
The IUPAC name of (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate (CID 23828217) is (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate.
What is the SMILES notation for (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate?
The canonical SMILES for (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate is Cc1ccc(Oc2ccc(OCC(=O)Oc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate?
The InChIKey is LXKDAUCZASBOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O5/c1-20-7-11-24(12-8-20)32-25-17-15-23(16-18-25)31-19-27(29)33-26-13-9-22(10-14-26)28(30)21-5-3-2-4-6-21/h2-18H,19H2,1H3.
What are the key properties of (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate?
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate has a molecular weight of 438.48 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate is sourced from PubChem (CID 23828217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).