tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate

C20H26ClN3O3 — CID 66960843

IUPACtert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
SMILESCOc1cc(/C=C(/CCCCl)C(=O)OC(C)(C)C)cnc1-n1cnc(C)c1
InChIInChI=1S/C20H26ClN3O3/c1-14-12-24(13-23-14)18-17(26-5)10-15(11-22-18)9-16(7-6-8-21)19(25)27-20(2,3)4/h9-13H,6-8H2,1-5H3/b16-9-
InChIKeyXGMJNFNXKWFPQQ-SXGWCWSVSA-N
MW391.90 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate

tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate (PubChem CID 66960843) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate.

Molecular Properties

Compound Nametert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
PubChem CID66960843
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Nametert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
SMILESCOc1cc(/C=C(/CCCCl)C(=O)OC(C)(C)C)cnc1-n1cnc(C)c1
InChIInChI=1S/C20H26ClN3O3/c1-14-12-24(13-23-14)18-17(26-5)10-15(11-22-18)9-16(7-6-8-21)19(25)27-20(2,3)4/h9-13H,6-8H2,1-5H3/b16-9-
InChIKeyXGMJNFNXKWFPQQ-SXGWCWSVSA-N
XLogP4.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate with MolForge

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Related Compounds

(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 66839567
tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate
CID 143996420
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
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide
CID 77194981
(2E)-5-chloro-2-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960340
(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-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N'-(2,3,4,5-tetrahydropyridin-6-yl)prop-2-enimidamide
CID 143770122
(2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide
CID 66961095
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate?
The IUPAC name of tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate (CID 66960843) is tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate.
What is the SMILES notation for tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate?
The canonical SMILES for tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate is COc1cc(/C=C(/CCCCl)C(=O)OC(C)(C)C)cnc1-n1cnc(C)c1.
What is the InChIKey of tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate?
The InChIKey is XGMJNFNXKWFPQQ-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-14-12-24(13-23-14)18-17(26-5)10-15(11-22-18)9-16(7-6-8-21)19(25)27-20(2,3)4/h9-13H,6-8H2,1-5H3/b16-9-.
What are the key properties of tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate?
tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate has a molecular weight of 391.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate is sourced from PubChem (CID 66960843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).