[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C20H21F2NO5 — CID 7148015

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H21F2NO5/c1-14-4-2-5-17(12-14)26-11-3-6-19(25)27-13-18(24)23-15-7-9-16(10-8-15)28-20(21)22/h2,4-5,7-10,12,20H,3,6,11,13H2,1H3,(H,23,24)
InChIKeyDHDHHONSMQBVPR-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.94
Rot. Bonds10

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7148015) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7148015
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H21F2NO5/c1-14-4-2-5-17(12-14)26-11-3-6-19(25)27-13-18(24)23-15-7-9-16(10-8-15)28-20(21)22/h2,4-5,7-10,12,20H,3,6,11,13H2,1H3,(H,23,24)
InChIKeyDHDHHONSMQBVPR-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-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185737
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 2388045
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate
CID 7840372

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7148015) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is DHDHHONSMQBVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-14-4-2-5-17(12-14)26-11-3-6-19(25)27-13-18(24)23-15-7-9-16(10-8-15)28-20(21)22/h2,4-5,7-10,12,20H,3,6,11,13H2,1H3,(H,23,24).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-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-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).