(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride

C17H17Cl2FN2O — CID 142757570

IUPAC(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride
SMILESCc1cn(-c2ccc(/C=C(\C[C@H](C)CCl)C(=O)Cl)cc2F)cn1
InChIInChI=1S/C17H17Cl2FN2O/c1-11(8-18)5-14(17(19)23)6-13-3-4-16(15(20)7-13)22-9-12(2)21-10-22/h3-4,6-7,9-11H,5,8H2,1-2H3/b14-6+/t11-/m0/s1
InChIKeyPFQIXXKPUUJQHO-REPOHMLUSA-N
MW355.24 g/mol
LogP4.73
Rot. Bonds6

About (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride

(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride (PubChem CID 142757570) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride.

Molecular Properties

Compound Name(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride
PubChem CID142757570
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride
SMILESCc1cn(-c2ccc(/C=C(\C[C@H](C)CCl)C(=O)Cl)cc2F)cn1
InChIInChI=1S/C17H17Cl2FN2O/c1-11(8-18)5-14(17(19)23)6-13-3-4-16(15(20)7-13)22-9-12(2)21-10-22/h3-4,6-7,9-11H,5,8H2,1-2H3/b14-6+/t11-/m0/s1
InChIKeyPFQIXXKPUUJQHO-REPOHMLUSA-N
XLogP4.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 90732807
3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
CID 160749152
[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methanol
CID 91758264
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 138958191
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
CID 66961681
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(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
(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide
CID 70819941
(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

Frequently Asked Questions

What is the IUPAC name of (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride?
The IUPAC name of (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride (CID 142757570) is (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride.
What is the SMILES notation for (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride?
The canonical SMILES for (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride is Cc1cn(-c2ccc(/C=C(\C[C@H](C)CCl)C(=O)Cl)cc2F)cn1.
What is the InChIKey of (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride?
The InChIKey is PFQIXXKPUUJQHO-REPOHMLUSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/c1-11(8-18)5-14(17(19)23)6-13-3-4-16(15(20)7-13)22-9-12(2)21-10-22/h3-4,6-7,9-11H,5,8H2,1-2H3/b14-6+/t11-/m0/s1.
What are the key properties of (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride?
(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride has a molecular weight of 355.24 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride is sourced from PubChem (CID 142757570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).