N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C25H23ClFN3O4 — CID 19660440

IUPACN'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H23ClFN3O4/c1-15-10-21(11-16(2)23(15)26)34-14-18-12-17(4-9-22(18)33-3)13-28-30-25(32)24(31)29-20-7-5-19(27)6-8-20/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
InChIKeyDVFJUDOMDVPXLO-XODNFHPESA-N
MW483.93 g/mol
LogP4.77
Rot. Bonds7

About N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 19660440) has the molecular formula C25H23ClFN3O4 and a molecular weight of 483.93 g/mol. Its IUPAC name is N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID19660440
Molecular FormulaC25H23ClFN3O4
Molecular Weight483.93 g/mol
Exact Mass483.14
IUPAC NameN'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H23ClFN3O4/c1-15-10-21(11-16(2)23(15)26)34-14-18-12-17(4-9-22(18)33-3)13-28-30-25(32)24(31)29-20-7-5-19(27)6-8-20/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
InChIKeyDVFJUDOMDVPXLO-XODNFHPESA-N
XLogP4.77
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.77
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-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19659029
N'-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
CID 4522719
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
N-(4-fluorophenyl)-N'-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 4171163
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126267734
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 8931675
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19660161

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 19660440) is N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is DVFJUDOMDVPXLO-XODNFHPESA-N. The full InChI is InChI=1S/C25H23ClFN3O4/c1-15-10-21(11-16(2)23(15)26)34-14-18-12-17(4-9-22(18)33-3)13-28-30-25(32)24(31)29-20-7-5-19(27)6-8-20/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+.
What are the key properties of N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 483.93 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 19660440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).