(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate

C22H25NO4 — CID 4733426

IUPAC(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
SMILESCCCCCCCOc1cccc(OCC(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H25NO4/c1-2-3-4-5-6-14-25-20-8-7-9-21(15-20)26-17-22(24)27-19-12-10-18(16-23)11-13-19/h7-13,15H,2-6,14,17H2,1H3
InChIKeyLMLRXALOKXSEOH-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.89
Rot. Bonds11

About (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate

(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate (PubChem CID 4733426) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
PubChem CID4733426
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
SMILESCCCCCCCOc1cccc(OCC(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H25NO4/c1-2-3-4-5-6-14-25-20-8-7-9-21(15-20)26-17-22(24)27-19-12-10-18(16-23)11-13-19/h7-13,15H,2-6,14,17H2,1H3
InChIKeyLMLRXALOKXSEOH-UHFFFAOYSA-N
XLogP4.89
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.89
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'}

Analyze (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate
CID 4733287
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
4-decoxybenzonitrile
CID 19021371
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[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-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate?
The IUPAC name of (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate (CID 4733426) is (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate.
What is the SMILES notation for (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate?
The canonical SMILES for (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate is CCCCCCCOc1cccc(OCC(=O)Oc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate?
The InChIKey is LMLRXALOKXSEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-3-4-5-6-14-25-20-8-7-9-21(15-20)26-17-22(24)27-19-12-10-18(16-23)11-13-19/h7-13,15H,2-6,14,17H2,1H3.
What are the key properties of (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate?
(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate has a molecular weight of 367.45 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate is sourced from PubChem (CID 4733426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).