[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate

C18H16Cl2FNO4 — CID 7791260

IUPAC[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2FNO4/c1-11(12-2-7-15(19)16(20)8-12)22-17(23)9-26-18(24)10-25-14-5-3-13(21)4-6-14/h2-8,11H,9-10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyWHKBTBLAXHLSIC-NSHDSACASA-N
MW400.23 g/mol
LogP3.93
Rot. Bonds7

About [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate (PubChem CID 7791260) has the molecular formula C18H16Cl2FNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
PubChem CID7791260
Molecular FormulaC18H16Cl2FNO4
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2FNO4/c1-11(12-2-7-15(19)16(20)8-12)22-17(23)9-26-18(24)10-25-14-5-3-13(21)4-6-14/h2-8,11H,9-10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyWHKBTBLAXHLSIC-NSHDSACASA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
4-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931207
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791391
2-(4-aminophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 61026509
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
2-(4-tert-butylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2462788
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632446
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7957969
4-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 51139810
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 8812952
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791342

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate (CID 7791260) is [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate is C[C@H](NC(=O)COC(=O)COc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
The InChIKey is WHKBTBLAXHLSIC-NSHDSACASA-N. The full InChI is InChI=1S/C18H16Cl2FNO4/c1-11(12-2-7-15(19)16(20)8-12)22-17(23)9-26-18(24)10-25-14-5-3-13(21)4-6-14/h2-8,11H,9-10H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate?
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate has a molecular weight of 400.23 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 7791260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).