methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C22H24FN3O5 — CID 57172137

IUPACmethyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)OC)C(=NOC)c1ccc(C)cc1F
InChIInChI=1S/C22H24FN3O5/c1-14-10-11-18(19(23)12-14)20(25-29-4)15(2)24-31-13-16-8-6-7-9-17(16)21(26-30-5)22(27)28-3/h6-12,24H,2,13H2,1,3-5H3
InChIKeyDADDAIGEPYDPLI-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.24
Rot. Bonds10

About methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 57172137) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID57172137
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)OC)C(=NOC)c1ccc(C)cc1F
InChIInChI=1S/C22H24FN3O5/c1-14-10-11-18(19(23)12-14)20(25-29-4)15(2)24-31-13-16-8-6-7-9-17(16)21(26-30-5)22(27)28-3/h6-12,24H,2,13H2,1,3-5H3
InChIKeyDADDAIGEPYDPLI-UHFFFAOYSA-N
XLogP3.24
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 57172137) is methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is C=C(NOCc1ccccc1C(=NOC)C(=O)OC)C(=NOC)c1ccc(C)cc1F.
What is the InChIKey of methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is DADDAIGEPYDPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-14-10-11-18(19(23)12-14)20(25-29-4)15(2)24-31-13-16-8-6-7-9-17(16)21(26-30-5)22(27)28-3/h6-12,24H,2,13H2,1,3-5H3.
What are the key properties of methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 429.45 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[3-(2-fluoro-4-methylphenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 57172137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).