[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate

C20H21F2NO5 — CID 7147730

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C20H21F2NO5/c1-14-8-10-15(11-9-14)26-12-4-7-19(25)27-13-18(24)23-16-5-2-3-6-17(16)28-20(21)22/h2-3,5-6,8-11,20H,4,7,12-13H2,1H3,(H,23,24)
InChIKeyIKORGQSMPQDOTF-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.94
Rot. Bonds10

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate (PubChem CID 7147730) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate
PubChem CID7147730
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1
InChIInChI=1S/C20H21F2NO5/c1-14-8-10-15(11-9-14)26-12-4-7-19(25)27-13-18(24)23-16-5-2-3-6-17(16)28-20(21)22/h2-3,5-6,8-11,20H,4,7,12-13H2,1H3,(H,23,24)
InChIKeyIKORGQSMPQDOTF-UHFFFAOYSA-N
XLogP3.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840498
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 9139967
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8613385
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
4-(4-acetylphenoxy)-N-[2-(difluoromethoxy)phenyl]butanamide
CID 7941418
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855020
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 40706586
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185737
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 40576724
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 4044601
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950713
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 55307493

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate (CID 7147730) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate is Cc1ccc(OCCCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The InChIKey is IKORGQSMPQDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-14-8-10-15(11-9-14)26-12-4-7-19(25)27-13-18(24)23-16-5-2-3-6-17(16)28-20(21)22/h2-3,5-6,8-11,20H,4,7,12-13H2,1H3,(H,23,24).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate has a molecular weight of 393.39 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 7147730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).