(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid

C16H16F3NO5 — CID 43810994

IUPAC(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid
SMILESCCOC(=O)/C(=C\C(F)(F)F)CC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H16F3NO5/c1-2-25-15(24)11(9-16(17,18)19)8-12(14(22)23)20-13(21)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,20,21)(H,22,23)/b11-9-
InChIKeyYKMKJFBRMXJXGG-LUAWRHEFSA-N
MW359.30 g/mol
LogP2.31
Rot. Bonds7

About (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid

(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid (PubChem CID 43810994) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid
PubChem CID43810994
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Name(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid
SMILESCCOC(=O)/C(=C\C(F)(F)F)CC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H16F3NO5/c1-2-25-15(24)11(9-16(17,18)19)8-12(14(22)23)20-13(21)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,20,21)(H,22,23)/b11-9-
InChIKeyYKMKJFBRMXJXGG-LUAWRHEFSA-N
XLogP2.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
CID 174297379
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid?
The IUPAC name of (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid (CID 43810994) is (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid?
The canonical SMILES for (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid is CCOC(=O)/C(=C\C(F)(F)F)CC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid?
The InChIKey is YKMKJFBRMXJXGG-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H16F3NO5/c1-2-25-15(24)11(9-16(17,18)19)8-12(14(22)23)20-13(21)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,20,21)(H,22,23)/b11-9-.
What are the key properties of (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid?
(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid has a molecular weight of 359.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid is sourced from PubChem (CID 43810994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).