N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

C31H26FN3O4 — CID 98005145

IUPACN-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)ccc1OCc1ccccc1F
InChIInChI=1S/C31H26FN3O4/c1-2-38-29-17-21(15-16-28(29)39-20-22-9-3-6-12-25(22)32)18-33-34-30(36)19-35-26-13-7-4-10-23(26)31(37)24-11-5-8-14-27(24)35/h3-18H,2,19-20H2,1H3,(H,34,36)/b33-18-
InChIKeyXBIMAXJZGDBHIL-OHUYPAJKSA-N
MW523.56 g/mol
LogP5.42
Rot. Bonds9

About N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 98005145) has the molecular formula C31H26FN3O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
PubChem CID98005145
Molecular FormulaC31H26FN3O4
Molecular Weight523.56 g/mol
Exact Mass523.19
IUPAC NameN-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)ccc1OCc1ccccc1F
InChIInChI=1S/C31H26FN3O4/c1-2-38-29-17-21(15-16-28(29)39-20-22-9-3-6-12-25(22)32)18-33-34-30(36)19-35-26-13-7-4-10-23(26)31(37)24-11-5-8-14-27(24)35/h3-18H,2,19-20H2,1H3,(H,34,36)/b33-18-
InChIKeyXBIMAXJZGDBHIL-OHUYPAJKSA-N
XLogP5.42
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The IUPAC name of N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (CID 98005145) is N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.
What is the SMILES notation for N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The canonical SMILES for N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is CCOc1cc(/C=N\NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)ccc1OCc1ccccc1F.
What is the InChIKey of N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The InChIKey is XBIMAXJZGDBHIL-OHUYPAJKSA-N. The full InChI is InChI=1S/C31H26FN3O4/c1-2-38-29-17-21(15-16-28(29)39-20-22-9-3-6-12-25(22)32)18-33-34-30(36)19-35-26-13-7-4-10-23(26)31(37)24-11-5-8-14-27(24)35/h3-18H,2,19-20H2,1H3,(H,34,36)/b33-18-.
What are the key properties of N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide has a molecular weight of 523.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 98005145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).