(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid

C19H19ClF4N2O5 — CID 66960340

IUPAC(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=C(\CCCCl)C(=O)O)c(F)cc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClFN2O3.C2HF3O2/c1-11-9-21(10-20-11)15-8-14(19)13(7-16(15)24-2)6-12(17(22)23)4-3-5-18;3-2(4,5)1(6)7/h6-10H,3-5H2,1-2H3,(H,22,23);(H,6,7)/b12-6+;
InChIKeyZNZVORVKNCISRC-WXIWBVQFSA-N
MW466.82 g/mol
LogP4.45
Rot. Bonds7

About (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid

(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66960340) has the molecular formula C19H19ClF4N2O5 and a molecular weight of 466.82 g/mol. Its IUPAC name is (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66960340
Molecular FormulaC19H19ClF4N2O5
Molecular Weight466.82 g/mol
Exact Mass466.09
IUPAC Name(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=C(\CCCCl)C(=O)O)c(F)cc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18ClFN2O3.C2HF3O2/c1-11-9-21(10-20-11)15-8-14(19)13(7-16(15)24-2)6-12(17(22)23)4-3-5-18;3-2(4,5)1(6)7/h6-10H,3-5H2,1-2H3,(H,22,23);(H,6,7)/b12-6+;
InChIKeyZNZVORVKNCISRC-WXIWBVQFSA-N
XLogP4.45
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.82
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
2-[[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanoic acid
CID 66839374
7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
CID 66961681
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
CID 66960843
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
(2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961735
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666
(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one
CID 66961903
(1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid
CID 87216048

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid (CID 66960340) is (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid is COc1cc(/C=C(\CCCCl)C(=O)O)c(F)cc1-n1cnc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZNZVORVKNCISRC-WXIWBVQFSA-N. The full InChI is InChI=1S/C17H18ClFN2O3.C2HF3O2/c1-11-9-21(10-20-11)15-8-14(19)13(7-16(15)24-2)6-12(17(22)23)4-3-5-18;3-2(4,5)1(6)7/h6-10H,3-5H2,1-2H3,(H,22,23);(H,6,7)/b12-6+;.
What are the key properties of (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 466.82 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66960340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).