[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

C22H17ClFNO3 — CID 8619818

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17ClFNO3/c23-17-11-12-19(24)18(13-17)22(27)28-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26)
InChIKeyQVPBKOCGGUCDBR-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.54
Rot. Bonds6

About [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8619818) has the molecular formula C22H17ClFNO3 and a molecular weight of 397.83 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8619818
Molecular FormulaC22H17ClFNO3
Molecular Weight397.83 g/mol
Exact Mass397.09
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17ClFNO3/c23-17-11-12-19(24)18(13-17)22(27)28-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26)
InChIKeyQVPBKOCGGUCDBR-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
CID 8806773
[2-(2-chloroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619875
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,5-dichlorobenzoate
CID 7723030
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfinylbenzoate
CID 17467396
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342569
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-(benzhydrylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519942
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4852188
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8625292

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8619818) is [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is O=C(COC(=O)c1cc(Cl)ccc1F)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is QVPBKOCGGUCDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c23-17-11-12-19(24)18(13-17)22(27)28-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 397.83 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8619818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).