5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid

C19H20ClF3N2O5 — CID 66960189

IUPAC5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C=C(CCCCl)C(=O)O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19ClN2O3.C2HF3O2/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)23-2)8-14(17(21)22)4-3-7-18;3-2(4,5)1(6)7/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyJJQZVKSZZBAUCS-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.31
Rot. Bonds7

About 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66960189) has the molecular formula C19H20ClF3N2O5 and a molecular weight of 448.83 g/mol. Its IUPAC name is 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66960189
Molecular FormulaC19H20ClF3N2O5
Molecular Weight448.83 g/mol
Exact Mass448.10
IUPAC Name5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C=C(CCCCl)C(=O)O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19ClN2O3.C2HF3O2/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)23-2)8-14(17(21)22)4-3-7-18;3-2(4,5)1(6)7/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyJJQZVKSZZBAUCS-UHFFFAOYSA-N
XLogP4.31
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.31
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

(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960340
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
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-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961735
(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid
CID 66960177
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811
(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
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid (CID 66960189) is 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid is COc1cc(C=C(CCCCl)C(=O)O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JJQZVKSZZBAUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3.C2HF3O2/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)23-2)8-14(17(21)22)4-3-7-18;3-2(4,5)1(6)7/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid?
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 448.83 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66960189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).