2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide

C26H24F2N2O3 — CID 143784208

IUPAC2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide
SMILESC=C(O/N=C(\C)c1cc(F)c(C(N)=O)cc1F)c1ccc(-c2ccccc2C)c(COC)c1
InChIInChI=1S/C26H24F2N2O3/c1-15-7-5-6-8-20(15)21-10-9-18(11-19(21)14-32-4)17(3)33-30-16(2)22-12-25(28)23(26(29)31)13-24(22)27/h5-13H,3,14H2,1-2,4H3,(H2,29,31)/b30-16+
InChIKeyICCPRSWSXGZBRE-OKCVXOCRSA-N
MW450.49 g/mol
LogP5.60
Rot. Bonds8

About 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide

2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide (PubChem CID 143784208) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide
PubChem CID143784208
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide
SMILESC=C(O/N=C(\C)c1cc(F)c(C(N)=O)cc1F)c1ccc(-c2ccccc2C)c(COC)c1
InChIInChI=1S/C26H24F2N2O3/c1-15-7-5-6-8-20(15)21-10-9-18(11-19(21)14-32-4)17(3)33-30-16(2)22-12-25(28)23(26(29)31)13-24(22)27/h5-13H,3,14H2,1-2,4H3,(H2,29,31)/b30-16+
InChIKeyICCPRSWSXGZBRE-OKCVXOCRSA-N
XLogP5.60
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

4-(N-(3,5-difluorobenzyl)aminooxymethyl)-2-(2-methylphenyl)benzoic acid methyl ester
CID 20649180
N-(diaminomethylidene)-8-[2,6-difluoro-4-(methoxymethyl)phenyl]naphthalene-2-carboxamide
CID 58553457
N-methoxy-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzamide
CID 59934436
N-methoxy-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzamide
CID 72599794
Methyl 4-[[(3,5-difluorobenzoyl)amino]oxymethyl]-2-(2-methylphenyl)benzoate
CID 88220789
Methyl 4-[1-[(3,5-difluorophenyl)methylamino]oxypentyl]-2-(2-methylphenyl)benzoate
CID 88221313
1-[2,5-difluoro-4-[N-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]prop-2-enyl]-C-methylcarbonimidoyl]phenyl]ethanone
CID 89191569
4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide
CID 89191603
2-[(3-Fluorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 90721563
4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 126500090
4-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 126746834
2-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
CID 135321916

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?
The IUPAC name of 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide (CID 143784208) is 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide.
What is the SMILES notation for 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?
The canonical SMILES for 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide is C=C(O/N=C(\C)c1cc(F)c(C(N)=O)cc1F)c1ccc(-c2ccccc2C)c(COC)c1.
What is the InChIKey of 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?
The InChIKey is ICCPRSWSXGZBRE-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-15-7-5-6-8-20(15)21-10-9-18(11-19(21)14-32-4)17(3)33-30-16(2)22-12-25(28)23(26(29)31)13-24(22)27/h5-13H,3,14H2,1-2,4H3,(H2,29,31)/b30-16+.
What are the key properties of 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?
2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide has a molecular weight of 450.49 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(E)-N-[1-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide is sourced from PubChem (CID 143784208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).