ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate

C17H19F2NO5 — CID 11245196

IUPACethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate
SMILESCCOC(=O)CC(O)(O)C(F)(F)C(Nc1ccccc1)c1ccco1
InChIInChI=1S/C17H19F2NO5/c1-2-24-14(21)11-16(22,23)17(18,19)15(13-9-6-10-25-13)20-12-7-4-3-5-8-12/h3-10,15,20,22-23H,2,11H2,1H3
InChIKeyJNHDQEJMBNVFMV-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.70
Rot. Bonds8

About ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate

ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate (PubChem CID 11245196) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate.

Molecular Properties

Compound Nameethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate
PubChem CID11245196
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Nameethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate
SMILESCCOC(=O)CC(O)(O)C(F)(F)C(Nc1ccccc1)c1ccco1
InChIInChI=1S/C17H19F2NO5/c1-2-24-14(21)11-16(22,23)17(18,19)15(13-9-6-10-25-13)20-12-7-4-3-5-8-12/h3-10,15,20,22-23H,2,11H2,1H3
InChIKeyJNHDQEJMBNVFMV-UHFFFAOYSA-N
XLogP2.70
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
ethyl (3S)-3-anilinopentanoate
CID 101375253
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
ethyl 3-(furan-2-yl)-3-hydroxy-4-methylpentanoate
CID 121002413
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl 3-anilinohexanoate
CID 10354056
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
diethyl 2-anilinopentanedioate
CID 138963632

Frequently Asked Questions

What is the IUPAC name of ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate?
The IUPAC name of ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate (CID 11245196) is ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate.
What is the SMILES notation for ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate?
The canonical SMILES for ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate is CCOC(=O)CC(O)(O)C(F)(F)C(Nc1ccccc1)c1ccco1.
What is the InChIKey of ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate?
The InChIKey is JNHDQEJMBNVFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO5/c1-2-24-14(21)11-16(22,23)17(18,19)15(13-9-6-10-25-13)20-12-7-4-3-5-8-12/h3-10,15,20,22-23H,2,11H2,1H3.
What are the key properties of ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate?
ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate has a molecular weight of 355.34 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-anilino-4,4-difluoro-5-(furan-2-yl)-3,3-dihydroxypentanoate is sourced from PubChem (CID 11245196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).