(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one

C60H65ClFN9O13 — CID 172944184

IUPAC(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one
SMILESCCC(=O)/C(=N/OC)c1ccccc1CO/N=C(C)/C(=N/OC)C(/C)=N/OC.CCC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C21H16ClFN4O5.C20H23NO3.C19H26N4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22;1-5-18(22)20(21-23-4)17-9-7-6-8-16(17)13-24-19-12-14(2)10-11-15(19)3;1-7-17(24)19(23-27-6)16-11-9-8-10-15(16)12-28-21-14(3)18(22-26-5)13(2)20-25-4/h2-9,12H,10-11H2,1H3;6-12H,5,13H2,1-4H3;8-11H,7,12H2,1-6H3/b;21-20+;20-13+,21-14+,22-18+,23-19+
InChIKeyHKNXOANFZLUQCY-BPNAEUJXSA-N
MW1174.68 g/mol
LogP11.71
Rot. Bonds25

About (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one

(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one (PubChem CID 172944184) has the molecular formula C60H65ClFN9O13 and a molecular weight of 1174.68 g/mol. Its IUPAC name is (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one.

Molecular Properties

Compound Name(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one
PubChem CID172944184
Molecular FormulaC60H65ClFN9O13
Molecular Weight1174.68 g/mol
Exact Mass1173.44
IUPAC Name(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one
SMILESCCC(=O)/C(=N/OC)c1ccccc1CO/N=C(C)/C(=N/OC)C(/C)=N/OC.CCC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C21H16ClFN4O5.C20H23NO3.C19H26N4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22;1-5-18(22)20(21-23-4)17-9-7-6-8-16(17)13-24-19-12-14(2)10-11-15(19)3;1-7-17(24)19(23-27-6)16-11-9-8-10-15(16)12-28-21-14(3)18(22-26-5)13(2)20-25-4/h2-9,12H,10-11H2,1H3;6-12H,5,13H2,1-4H3;8-11H,7,12H2,1-6H3/b;21-20+;20-13+,21-14+,22-18+,23-19+
InChIKeyHKNXOANFZLUQCY-BPNAEUJXSA-N
XLogP11.71
TPSA247.97 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.68
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one with MolForge

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Related Compounds

(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 172949839
4-(2-chlorophenoxy)-5-fluoro-6-methylpyrimidine;[[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]amino]methanol;2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol
CID 172923498
N-[[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene]formamide
CID 149338900
1-(4,5-dihydro-1,2-oxazol-3-yl)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxymethanimine
CID 122177269
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
CID 11982988
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-ethoxyiminoacetamide
CID 74017841
2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-methoxyiminoacetamide
CID 150335348
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-(1,3-dioxolan-2-yl)-N-methoxymethanimine
CID 54072231
(2E)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
CID 59956522
1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-1-[2-(4-phenylmethoxypyrimidin-2-yl)oxyphenyl]methanimine
CID 72607694

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one?
The IUPAC name of (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one (CID 172944184) is (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one.
What is the SMILES notation for (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one?
The canonical SMILES for (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one is CCC(=O)/C(=N/OC)c1ccccc1CO/N=C(C)/C(=N/OC)C(/C)=N/OC.CCC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.
What is the InChIKey of (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one?
The InChIKey is HKNXOANFZLUQCY-BPNAEUJXSA-N. The full InChI is InChI=1S/C21H16ClFN4O5.C20H23NO3.C19H26N4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22;1-5-18(22)20(21-23-4)17-9-7-6-8-16(17)13-24-19-12-14(2)10-11-15(19)3;1-7-17(24)19(23-27-6)16-11-9-8-10-15(16)12-28-21-14(3)18(22-26-5)13(2)20-25-4/h2-9,12H,10-11H2,1H3;6-12H,5,13H2,1-4H3;8-11H,7,12H2,1-6H3/b;21-20+;20-13+,21-14+,22-18+,23-19+.
What are the key properties of (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one?
(1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one has a molecular weight of 1174.68 g/mol, XLogP of 11.71, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-1-methoxyiminobutan-2-one;1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine;(1E)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxyiminobutan-2-one is sourced from PubChem (CID 172944184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).