tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate

C17H20F2O4 — CID 141254134

IUPACtert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate
SMILESCC(C)(C)OC(=O)CC(=O)C(F)(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C17H20F2O4/c1-16(2,3)23-15(22)11-14(21)17(18,19)13(20)10-9-12-7-5-4-6-8-12/h4-10,13,20H,11H2,1-3H3/b10-9+
InChIKeyAGCWXMYWWDRTSW-MDZDMXLPSA-N
MW326.34 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate

tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate (PubChem CID 141254134) has the molecular formula C17H20F2O4 and a molecular weight of 326.34 g/mol. Its IUPAC name is tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate
PubChem CID141254134
Molecular FormulaC17H20F2O4
Molecular Weight326.34 g/mol
Exact Mass326.13
IUPAC Nametert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate
SMILESCC(C)(C)OC(=O)CC(=O)C(F)(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C17H20F2O4/c1-16(2,3)23-15(22)11-14(21)17(18,19)13(20)10-9-12-7-5-4-6-8-12/h4-10,13,20H,11H2,1-3H3/b10-9+
InChIKeyAGCWXMYWWDRTSW-MDZDMXLPSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
CID 153310935
(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide
CID 14594607
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320
(E)-1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxy-5-phenylpent-4-en-1-one
CID 11292106
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
(E)-4,4-dichloro-3-hydroxy-1-phenyldec-1-en-5-one
CID 10380966
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate?
The IUPAC name of tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate (CID 141254134) is tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate.
What is the SMILES notation for tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate?
The canonical SMILES for tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate is CC(C)(C)OC(=O)CC(=O)C(F)(F)C(O)/C=C/c1ccccc1.
What is the InChIKey of tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate?
The InChIKey is AGCWXMYWWDRTSW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20F2O4/c1-16(2,3)23-15(22)11-14(21)17(18,19)13(20)10-9-12-7-5-4-6-8-12/h4-10,13,20H,11H2,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate?
tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate has a molecular weight of 326.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4,4-difluoro-5-hydroxy-3-oxo-7-phenylhept-6-enoate is sourced from PubChem (CID 141254134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).