[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

C18H16Cl2FNO3 — CID 8553032

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2FNO3/c1-11(18(24)22-16-10-13(19)5-8-15(16)20)25-17(23)9-4-12-2-6-14(21)7-3-12/h2-3,5-8,10-11H,4,9H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyFHZBKDHFRXKHRR-NSHDSACASA-N
MW384.23 g/mol
LogP4.64
Rot. Bonds6

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (PubChem CID 8553032) has the molecular formula C18H16Cl2FNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
PubChem CID8553032
Molecular FormulaC18H16Cl2FNO3
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2FNO3/c1-11(18(24)22-16-10-13(19)5-8-15(16)20)25-17(23)9-4-12-2-6-14(21)7-3-12/h2-3,5-8,10-11H,4,9H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyFHZBKDHFRXKHRR-NSHDSACASA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420362
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950785
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate
CID 46626804
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (CID 8553032) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is C[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The InChIKey is FHZBKDHFRXKHRR-NSHDSACASA-N. The full InChI is InChI=1S/C18H16Cl2FNO3/c1-11(18(24)22-16-10-13(19)5-8-15(16)20)25-17(23)9-4-12-2-6-14(21)7-3-12/h2-3,5-8,10-11H,4,9H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate has a molecular weight of 384.23 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8553032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).