methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate

C24H23FN2O6 — CID 162385274

IUPACmethyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C24H23FN2O6/c1-15-7-6-8-18(22(27-32-5)24(29)31-4)20(15)14-33-26-16(2)9-10-17-11-12-21(25)19(13-17)23(28)30-3/h6-8,11-13H,14H2,1-5H3/b26-16+,27-22+
InChIKeyKSIXDKYZMVYXSY-WUAVICBYSA-N
MW454.45 g/mol
LogP3.39
Rot. Bonds7

About methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate

methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate (PubChem CID 162385274) has the molecular formula C24H23FN2O6 and a molecular weight of 454.45 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
PubChem CID162385274
Molecular FormulaC24H23FN2O6
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Namemethyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C24H23FN2O6/c1-15-7-6-8-18(22(27-32-5)24(29)31-4)20(15)14-33-26-16(2)9-10-17-11-12-21(25)19(13-17)23(28)30-3/h6-8,11-13H,14H2,1-5H3/b26-16+,27-22+
InChIKeyKSIXDKYZMVYXSY-WUAVICBYSA-N
XLogP3.39
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2E)-2-[2-[[(E)-4-(3-hydroxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 166885244
(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide
CID 166959767
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
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024351
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 170237893

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate (CID 162385274) is methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate?
The InChIKey is KSIXDKYZMVYXSY-WUAVICBYSA-N. The full InChI is InChI=1S/C24H23FN2O6/c1-15-7-6-8-18(22(27-32-5)24(29)31-4)20(15)14-33-26-16(2)9-10-17-11-12-21(25)19(13-17)23(28)30-3/h6-8,11-13H,14H2,1-5H3/b26-16+,27-22+.
What are the key properties of methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate?
methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate has a molecular weight of 454.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate is sourced from PubChem (CID 162385274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).