[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate

C18H16Cl2FNO3 — CID 55319814

IUPAC[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H16Cl2FNO3/c1-11(25-18(24)13-4-7-15(19)16(20)10-13)17(23)22-9-8-12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyMVJGGGRHVBWNMP-UHFFFAOYSA-N
MW384.23 g/mol
LogP4.04
Rot. Bonds6

About [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate

[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate (PubChem CID 55319814) has the molecular formula C18H16Cl2FNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
PubChem CID55319814
Molecular FormulaC18H16Cl2FNO3
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H16Cl2FNO3/c1-11(25-18(24)13-4-7-15(19)16(20)10-13)17(23)22-9-8-12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyMVJGGGRHVBWNMP-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate with MolForge

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Related Compounds

[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781571
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7951156
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387249
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate (CID 55319814) is [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate is CC(OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is MVJGGGRHVBWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNO3/c1-11(25-18(24)13-4-7-15(19)16(20)10-13)17(23)22-9-8-12-2-5-14(21)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,22,23).
What are the key properties of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 384.23 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 55319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).