N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide

C22H14F5N3O5 — CID 25237195

IUPACN-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H14F5N3O5/c1-34-15-7-6-11(9-28-29-22(31)13-4-2-3-5-14(13)30(32)33)8-12(15)10-35-21-19(26)17(24)16(23)18(25)20(21)27/h2-9H,10H2,1H3,(H,29,31)/b28-9-
InChIKeyUXCPSNGNZIVFCK-BMWVXGTQSA-N
MW495.36 g/mol
LogP4.64
Rot. Bonds8

About N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide

N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide (PubChem CID 25237195) has the molecular formula C22H14F5N3O5 and a molecular weight of 495.36 g/mol. Its IUPAC name is N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide
PubChem CID25237195
Molecular FormulaC22H14F5N3O5
Molecular Weight495.36 g/mol
Exact Mass495.09
IUPAC NameN-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H14F5N3O5/c1-34-15-7-6-11(9-28-29-22(31)13-4-2-3-5-14(13)30(32)33)8-12(15)10-35-21-19(26)17(24)16(23)18(25)20(21)27/h2-9H,10H2,1H3,(H,29,31)/b28-9-
InChIKeyUXCPSNGNZIVFCK-BMWVXGTQSA-N
XLogP4.64
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide (CID 25237195) is N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide is COc1ccc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc1COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide?
The InChIKey is UXCPSNGNZIVFCK-BMWVXGTQSA-N. The full InChI is InChI=1S/C22H14F5N3O5/c1-34-15-7-6-11(9-28-29-22(31)13-4-2-3-5-14(13)30(32)33)8-12(15)10-35-21-19(26)17(24)16(23)18(25)20(21)27/h2-9H,10H2,1H3,(H,29,31)/b28-9-.
What are the key properties of N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide?
N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide has a molecular weight of 495.36 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 25237195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).