ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate

C19H19F2NO3 — CID 101194883

IUPACethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H19F2NO3/c1-2-25-17(24)13-16(23)19(20,21)18(14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h3-12,18,22H,2,13H2,1H3
InChIKeyYZNBQKZWSVWQHF-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.00
Rot. Bonds8

About ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate

ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate (PubChem CID 101194883) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate
PubChem CID101194883
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Nameethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H19F2NO3/c1-2-25-17(24)13-16(23)19(20,21)18(14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h3-12,18,22H,2,13H2,1H3
InChIKeyYZNBQKZWSVWQHF-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 2899272
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CID 4002999
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
Methyl 4-[(2,4-difluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4015890
Ethyl 4-oxo-1,6-diphenyl-1,5,6-trihydropyridazine-3-carboxylate
CID 4557299
Methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42599933
Ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 3439815
Ethyl 2-cyclohexyl-2-{[3-(trifluoromethyl)phenyl]carbamoyl}acetate
CID 2836832
Methyl 6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2940185
Methyl 4-[(4-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 3880097
Ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600185
Ethyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600186

Frequently Asked Questions

What is the IUPAC name of ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate (CID 101194883) is ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate is CCOC(=O)CC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate?
The InChIKey is YZNBQKZWSVWQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-2-25-17(24)13-16(23)19(20,21)18(14-9-5-3-6-10-14)22-15-11-7-4-8-12-15/h3-12,18,22H,2,13H2,1H3.
What are the key properties of ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate?
ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate has a molecular weight of 347.36 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-anilino-4,4-difluoro-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 101194883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).