(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate

C21H24O5 — CID 4732864

IUPAC(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
SMILESCCCCCOc1ccc(OCC(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H24O5/c1-3-4-5-14-24-18-10-12-19(13-11-18)25-15-21(23)26-20-8-6-17(7-9-20)16(2)22/h6-13H,3-5,14-15H2,1-2H3
InChIKeyNMGAHUXWECPDFL-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.44
Rot. Bonds10

About (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate

(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate (PubChem CID 4732864) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
PubChem CID4732864
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
SMILESCCCCCOc1ccc(OCC(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H24O5/c1-3-4-5-14-24-18-10-12-19(13-11-18)25-15-21(23)26-20-8-6-17(7-9-20)16(2)22/h6-13H,3-5,14-15H2,1-2H3
InChIKeyNMGAHUXWECPDFL-UHFFFAOYSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
CID 4732934
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
(4-acetylphenyl) hexanoate
CID 12627444
(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate
CID 4733287
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate?
The IUPAC name of (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate (CID 4732864) is (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate.
What is the SMILES notation for (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate?
The canonical SMILES for (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate is CCCCCOc1ccc(OCC(=O)Oc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate?
The InChIKey is NMGAHUXWECPDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-4-5-14-24-18-10-12-19(13-11-18)25-15-21(23)26-20-8-6-17(7-9-20)16(2)22/h6-13H,3-5,14-15H2,1-2H3.
What are the key properties of (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate?
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate has a molecular weight of 356.42 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate is sourced from PubChem (CID 4732864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).