4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide

C22H17F2N3O5 — CID 25237261

IUPAC4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17F2N3O5/c1-31-20-9-2-14(12-25-26-22(28)15-3-5-17(23)6-4-15)10-16(20)13-32-21-11-18(24)7-8-19(21)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12-
InChIKeyRZIVZGMOLNEQGI-ROTLSHHCSA-N
MW441.39 g/mol
LogP4.22
Rot. Bonds8

About 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide

4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide (PubChem CID 25237261) has the molecular formula C22H17F2N3O5 and a molecular weight of 441.39 g/mol. Its IUPAC name is 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide
PubChem CID25237261
Molecular FormulaC22H17F2N3O5
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17F2N3O5/c1-31-20-9-2-14(12-25-26-22(28)15-3-5-17(23)6-4-15)10-16(20)13-32-21-11-18(24)7-8-19(21)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12-
InChIKeyRZIVZGMOLNEQGI-ROTLSHHCSA-N
XLogP4.22
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide (CID 25237261) is 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide is COc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is RZIVZGMOLNEQGI-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17F2N3O5/c1-31-20-9-2-14(12-25-26-22(28)15-3-5-17(23)6-4-15)10-16(20)13-32-21-11-18(24)7-8-19(21)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12-.
What are the key properties of 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 441.39 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(Z)-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 25237261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).