[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate

C18H18FNO4 — CID 9386992

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCOc2ccccc2)cc1F
InChIInChI=1S/C18H18FNO4/c1-13-7-8-14(11-16(13)19)18(22)24-12-17(21)20-9-10-23-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyIAAAGRQUTRZTRP-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.49
Rot. Bonds7

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386992) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386992
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCOc2ccccc2)cc1F
InChIInChI=1S/C18H18FNO4/c1-13-7-8-14(11-16(13)19)18(22)24-12-17(21)20-9-10-23-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyIAAAGRQUTRZTRP-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.49
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-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387139
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-benzoylbenzoate
CID 8534586
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542
3-fluoro-4-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 35350696
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate (CID 9386992) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCOc2ccccc2)cc1F.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is IAAAGRQUTRZTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-13-7-8-14(11-16(13)19)18(22)24-12-17(21)20-9-10-23-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 331.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).