[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate

C18H18FNO4 — CID 46860533

IUPAC[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c1-12(13-6-8-15(19)9-7-13)20-17(21)11-24-18(22)14-4-3-5-16(10-14)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyILESQUNBGOEGCJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.87
Rot. Bonds6

About [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 46860533) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID46860533
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO4/c1-12(13-6-8-15(19)9-7-13)20-17(21)11-24-18(22)14-4-3-5-16(10-14)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyILESQUNBGOEGCJ-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate
CID 9019237
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860665
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 50929744
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2662596
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 50929606
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881831
[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 95181203
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate (CID 46860533) is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is ILESQUNBGOEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-12(13-6-8-15(19)9-7-13)20-17(21)11-24-18(22)14-4-3-5-16(10-14)23-2/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate?
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 331.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 46860533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).