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

C31H26FN3O4 — CID 75123808

IUPACN-[(E)-[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-DPNNOFEESA-N
MW523.56 g/mol
LogP5.42
Rot. Bonds9

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

N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 75123808) has the molecular formula C31H26FN3O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
PubChem CID75123808
Molecular FormulaC31H26FN3O4
Molecular Weight523.56 g/mol
Exact Mass523.19
IUPAC NameN-[(E)-[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-DPNNOFEESA-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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Related Compounds

2-ethoxy-4-[(E)-(2-{[(4-methylphenyl)amino]acetyl}hydrazinylidene)methyl]phenyl benzoate (non-preferred name)
CID 5722811
2-Ethoxy-4-[(E)-({2-[(3-methylphenyl)amino]acetamido}imino)methyl]phenyl benzoate
CID 9597568
ethyl 4-{5-[(E)-{2-[(9-oxoacridin-10(9H)-yl)acetyl]hydrazinylidene}methyl]furan-2-yl}benzoate
CID 9646710
2-(9-oxoacridin-10(9H)-yl)-N'-[(E)-(5-phenylfuran-2-yl)methylidene]acetohydrazide
CID 9668726
[2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6901939
1-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-7-[4-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxamide
CID 165368132
2-Ethoxy-4-(2-((4-ethylanilino)(oxo)acetyl)carbohydrazonoyl)phenyl benzoate
CID 9631905
2-Ethoxy-4-(2-((4-fluoroanilino)(oxo)AC)carbohydrazonoyl)PH 4-methoxybenzoate
CID 9634919
2-Ethoxy-4-(2-((1-naphthylamino)(oxo)acetyl)carbohydrazonoyl)phenyl benzoate
CID 9635171
4-((E)-(((2-((Cyclohexylamino)carbonyl)anilino)(oxo)acetyl)hydrazono)methyl)-2-methoxyphenyl (2E)-3-phenyl-2-propenoate
CID 9654822
4-(2-((2-(Anilinocarbonyl)anilino)(oxo)AC)carbohydrazonoyl)-2-meo-PH benzoate
CID 45054922
2-(((2-(3,4-Dimethoxybenzylidene)hydrazino)(oxo)acetyl)amino)-N-phenylbenzamide
CID 45054981

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (CID 75123808) is N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The canonical SMILES for N-[(E)-[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-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The InChIKey is XBIMAXJZGDBHIL-DPNNOFEESA-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-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
N-[(E)-[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-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 75123808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).