[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate

C20H22FNO4 — CID 42966092

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C20H22FNO4/c1-14(2)11-12-25-16-9-7-15(8-10-16)20(24)26-13-19(23)22-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,23)
InChIKeyYHCKQTWKVVRWSL-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.05
Rot. Bonds8

About [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate

[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate (PubChem CID 42966092) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
PubChem CID42966092
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C20H22FNO4/c1-14(2)11-12-25-16-9-7-15(8-10-16)20(24)26-13-19(23)22-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,23)
InChIKeyYHCKQTWKVVRWSL-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
2-[4-(3-methylbutoxy)phenoxy]-N-naphthalen-1-ylacetamide
CID 4732901
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 4-methylbenzoate
CID 7971704
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193491
ethyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211927
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate (CID 42966092) is [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate is CC(C)CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The InChIKey is YHCKQTWKVVRWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-14(2)11-12-25-16-9-7-15(8-10-16)20(24)26-13-19(23)22-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,23).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate has a molecular weight of 359.40 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 42966092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).