methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate

C26H26FNO6 — CID 162385211

IUPACmethyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate
SMILESCO/C=C(/C(=O)OC)c1cccc(C)c1COC/N=C(\C)C#Cc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C26H26FNO6/c1-17-7-6-8-20(23(14-31-3)26(30)33-5)22(17)15-34-16-28-18(2)9-10-19-11-12-24(27)21(13-19)25(29)32-4/h6-8,11-14H,15-16H2,1-5H3/b23-14+,28-18+
InChIKeyPOOLYLRBNAFFGM-CIZIUPSFSA-N
MW467.49 g/mol
LogP4.07
Rot. Bonds8

About methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate

methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate (PubChem CID 162385211) has the molecular formula C26H26FNO6 and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate
PubChem CID162385211
Molecular FormulaC26H26FNO6
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Namemethyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate
SMILESCO/C=C(/C(=O)OC)c1cccc(C)c1COC/N=C(\C)C#Cc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C26H26FNO6/c1-17-7-6-8-20(23(14-31-3)26(30)33-5)22(17)15-34-16-28-18(2)9-10-19-11-12-24(27)21(13-19)25(29)32-4/h6-8,11-14H,15-16H2,1-5H3/b23-14+,28-18+
InChIKeyPOOLYLRBNAFFGM-CIZIUPSFSA-N
XLogP4.07
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
CID 162385274
methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
CID 172562937
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
methyl (E)-3-methoxy-2-[3-methyl-2-[[(E)-1-[2-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 162729220
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-(4-methylphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385189
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385187
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808
methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
CID 54337268
methyl (E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
CID 88887659
CID 88887659
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate (CID 162385211) is methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate is CO/C=C(/C(=O)OC)c1cccc(C)c1COC/N=C(\C)C#Cc1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate?
The InChIKey is POOLYLRBNAFFGM-CIZIUPSFSA-N. The full InChI is InChI=1S/C26H26FNO6/c1-17-7-6-8-20(23(14-31-3)26(30)33-5)22(17)15-34-16-28-18(2)9-10-19-11-12-24(27)21(13-19)25(29)32-4/h6-8,11-14H,15-16H2,1-5H3/b23-14+,28-18+.
What are the key properties of methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate?
methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate has a molecular weight of 467.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3E)-3-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-methylphenyl]methoxymethylimino]but-1-ynyl]-2-fluorobenzoate is sourced from PubChem (CID 162385211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).