methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate

C21H22F2N4O4 — CID 54081732

IUPACmethyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate
SMILES[H]/N=C(\OC)C(=NOC)c1ccccc1CON=C(C)C(=NOC)c1ccc(F)cc1F
InChIInChI=1S/C21H22F2N4O4/c1-13(19(26-29-3)17-10-9-15(22)11-18(17)23)25-31-12-14-7-5-6-8-16(14)20(27-30-4)21(24)28-2/h5-11,24H,12H2,1-4H3/b24-21-,25-13?,26-19?,27-20?
InChIKeyMNPFHYIUNODOPC-VZNJEBCMSA-N
MW432.43 g/mol
LogP3.88
Rot. Bonds9

About methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate

methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate (PubChem CID 54081732) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate.

Molecular Properties

Compound Namemethyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate
PubChem CID54081732
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Namemethyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate
SMILES[H]/N=C(\OC)C(=NOC)c1ccccc1CON=C(C)C(=NOC)c1ccc(F)cc1F
InChIInChI=1S/C21H22F2N4O4/c1-13(19(26-29-3)17-10-9-15(22)11-18(17)23)25-31-12-14-7-5-6-8-16(14)20(27-30-4)21(24)28-2/h5-11,24H,12H2,1-4H3/b24-21-,25-13?,26-19?,27-20?
InChIKeyMNPFHYIUNODOPC-VZNJEBCMSA-N
XLogP3.88
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate?
The IUPAC name of methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate (CID 54081732) is methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate.
What is the SMILES notation for methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate?
The canonical SMILES for methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate is [H]/N=C(\OC)C(=NOC)c1ccccc1CON=C(C)C(=NOC)c1ccc(F)cc1F.
What is the InChIKey of methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate?
The InChIKey is MNPFHYIUNODOPC-VZNJEBCMSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-13(19(26-29-3)17-10-9-15(22)11-18(17)23)25-31-12-14-7-5-6-8-16(14)20(27-30-4)21(24)28-2/h5-11,24H,12H2,1-4H3/b24-21-,25-13?,26-19?,27-20?.
What are the key properties of methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate?
methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate has a molecular weight of 432.43 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[1-(2,4-difluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoethanimidate is sourced from PubChem (CID 54081732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).