(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate

C22H26O5 — CID 4733287

IUPAC(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate
SMILESCCCCCOc1cccc(OCC(=O)Oc2ccc(C(=O)CC)cc2)c1
InChIInChI=1S/C22H26O5/c1-3-5-6-14-25-19-8-7-9-20(15-19)26-16-22(24)27-18-12-10-17(11-13-18)21(23)4-2/h7-13,15H,3-6,14,16H2,1-2H3
InChIKeyYZKIQZCEFFKXKS-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.83
Rot. Bonds11

About (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate

(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate (PubChem CID 4733287) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate.

Molecular Properties

Compound Name(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate
PubChem CID4733287
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate
SMILESCCCCCOc1cccc(OCC(=O)Oc2ccc(C(=O)CC)cc2)c1
InChIInChI=1S/C22H26O5/c1-3-5-6-14-25-19-8-7-9-20(15-19)26-16-22(24)27-18-12-10-17(11-13-18)21(23)4-2/h7-13,15H,3-6,14,16H2,1-2H3
InChIKeyYZKIQZCEFFKXKS-UHFFFAOYSA-N
XLogP4.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.83
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

(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
CID 4733426
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
(3,5-dimethoxyphenyl) 2-(4-propanoylphenoxy)acetate
CID 8758809
methyl 3-[2-(4-propanoylphenoxy)acetyl]oxybenzoate
CID 7751823
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(4-propanoylphenyl) propanoate
CID 19170728
1,3-dihexadecoxybenzene
CID 12686834
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate?
The IUPAC name of (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate (CID 4733287) is (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate.
What is the SMILES notation for (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate?
The canonical SMILES for (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate is CCCCCOc1cccc(OCC(=O)Oc2ccc(C(=O)CC)cc2)c1.
What is the InChIKey of (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate?
The InChIKey is YZKIQZCEFFKXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-5-6-14-25-19-8-7-9-20(15-19)26-16-22(24)27-18-12-10-17(11-13-18)21(23)4-2/h7-13,15H,3-6,14,16H2,1-2H3.
What are the key properties of (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate?
(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate has a molecular weight of 370.45 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate is sourced from PubChem (CID 4733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).