methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate

C17H18F2N2O6 — CID 52713751

IUPACmethyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CO/N=C(\N)c2ccc(OC(F)F)c(OC)c2)cc1C
InChIInChI=1S/C17H18F2N2O6/c1-9-6-11(26-14(9)16(22)24-3)8-25-21-15(20)10-4-5-12(27-17(18)19)13(7-10)23-2/h4-7,17H,8H2,1-3H3,(H2,20,21)
InChIKeyXHQCQBOXYIYYCR-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.82
Rot. Bonds8

About methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate

methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate (PubChem CID 52713751) has the molecular formula C17H18F2N2O6 and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate
PubChem CID52713751
Molecular FormulaC17H18F2N2O6
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Namemethyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CO/N=C(\N)c2ccc(OC(F)F)c(OC)c2)cc1C
InChIInChI=1S/C17H18F2N2O6/c1-9-6-11(26-14(9)16(22)24-3)8-25-21-15(20)10-4-5-12(27-17(18)19)13(7-10)23-2/h4-7,17H,8H2,1-3H3,(H2,20,21)
InChIKeyXHQCQBOXYIYYCR-UHFFFAOYSA-N
XLogP2.82
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-(2-methoxy-5-methylphenyl)acetamide
CID 75134683
4-(difluoromethoxy)-N'-[(2-fluorophenyl)methoxy]-3-methoxybenzenecarboximidamide
CID 95568429
4-(difluoromethoxy)-3-methoxy-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 134051463
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973
2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-(2,4,6-trimethylphenyl)propanamide
CID 55515599
4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide
CID 55501214
2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-[(2-chlorophenyl)methyl]propanamide
CID 55435746
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
4-(difluoromethoxy)-N'-[(5-fluoroquinolin-8-yl)methoxy]-3-methoxybenzenecarboximidamide
CID 76868595
4-(difluoromethoxy)-N'-[(5-fluoroquinolin-8-yl)methoxy]-3-methoxybenzenecarboximidamide
CID 60561738

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate (CID 52713751) is methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CO/N=C(\N)c2ccc(OC(F)F)c(OC)c2)cc1C.
What is the InChIKey of methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate?
The InChIKey is XHQCQBOXYIYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O6/c1-9-6-11(26-14(9)16(22)24-3)8-25-21-15(20)10-4-5-12(27-17(18)19)13(7-10)23-2/h4-7,17H,8H2,1-3H3,(H2,20,21).
What are the key properties of methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate?
methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate has a molecular weight of 384.34 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxymethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 52713751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).