[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate

C20H22FNO4 — CID 8863143

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)cc1
InChIInChI=1S/C20H22FNO4/c1-3-4-11-25-16-8-6-15(7-9-16)20(24)26-13-19(23)22-18-10-5-14(2)12-17(18)21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyAVQLZYMOMWDDED-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.11
Rot. Bonds8

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate (PubChem CID 8863143) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
PubChem CID8863143
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)cc1
InChIInChI=1S/C20H22FNO4/c1-3-4-11-25-16-8-6-15(7-9-16)20(24)26-13-19(23)22-18-10-5-14(2)12-17(18)21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyAVQLZYMOMWDDED-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625861
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
N-(2-fluoro-4-methylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31893094
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate
CID 7211967
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate (CID 8863143) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2F)cc1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is AVQLZYMOMWDDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-3-4-11-25-16-8-6-15(7-9-16)20(24)26-13-19(23)22-18-10-5-14(2)12-17(18)21/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 359.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate is sourced from PubChem (CID 8863143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).