N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C23H19ClFN3O4 — CID 19659029

IUPACN'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1COc1ccccc1Cl
InChIInChI=1S/C23H19ClFN3O4/c1-31-20-11-6-15(12-16(20)14-32-21-5-3-2-4-19(21)24)13-26-28-23(30)22(29)27-18-9-7-17(25)8-10-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyMFHIXBVDYHUJIB-LGJNPRDNSA-N
MW455.87 g/mol
LogP4.16
Rot. Bonds7

About N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 19659029) has the molecular formula C23H19ClFN3O4 and a molecular weight of 455.87 g/mol. Its IUPAC name is N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID19659029
Molecular FormulaC23H19ClFN3O4
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC NameN'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1COc1ccccc1Cl
InChIInChI=1S/C23H19ClFN3O4/c1-31-20-11-6-15(12-16(20)14-32-21-5-3-2-4-19(21)24)13-26-28-23(30)22(29)27-18-9-7-17(25)8-10-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyMFHIXBVDYHUJIB-LGJNPRDNSA-N
XLogP4.16
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19660440
N-(4-fluorophenyl)-N'-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 4171163
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 8931675
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 3611008
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4094540
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19660161
N-(3-chloro-4-methylphenyl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4086690
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 19658767
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 3523972
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 19659029) is N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1COc1ccccc1Cl.
What is the InChIKey of N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is MFHIXBVDYHUJIB-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19ClFN3O4/c1-31-20-11-6-15(12-16(20)14-32-21-5-3-2-4-19(21)24)13-26-28-23(30)22(29)27-18-9-7-17(25)8-10-18/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 455.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 19659029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).