4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide

C26H23FN2O3 — CID 89191603

IUPAC4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide
SMILESC=C(O/N=C(\N)c1ccc(C(C)=O)c(F)c1)c1ccc(-c2ccccc2C)c(C(C)=O)c1
InChIInChI=1S/C26H23FN2O3/c1-15-7-5-6-8-21(15)23-12-9-19(13-24(23)17(3)31)18(4)32-29-26(28)20-10-11-22(16(2)30)25(27)14-20/h5-14H,4H2,1-3H3,(H2,28,29)
InChIKeyNYWZUUZJZYWXMI-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.51
Rot. Bonds7

About 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide

4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide (PubChem CID 89191603) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide
PubChem CID89191603
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide
SMILESC=C(O/N=C(\N)c1ccc(C(C)=O)c(F)c1)c1ccc(-c2ccccc2C)c(C(C)=O)c1
InChIInChI=1S/C26H23FN2O3/c1-15-7-5-6-8-21(15)23-12-9-19(13-24(23)17(3)31)18(4)32-29-26(28)20-10-11-22(16(2)30)25(27)14-20/h5-14H,4H2,1-3H3,(H2,28,29)
InChIKeyNYWZUUZJZYWXMI-UHFFFAOYSA-N
XLogP5.51
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.51
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-tert-butylbenzoyl)oxy]benzenecarboximidamide
CID 6243882
N'-[(4-fluorobenzoyl)oxy]-4-methylbenzenecarboximidamide
CID 5344902
N'-[(4-fluorobenzoyl)oxy]-3-methylbenzenecarboximidamide
CID 9587369
N'-[(3-fluorobenzoyl)oxy]-4-methylbenzenecarboximidamide
CID 5344874
4-methyl-N'-[(naphthalen-2-ylcarbonyl)oxy]benzenecarboximidamide
CID 9586709
N'-[(4-fluorobenzoyl)oxy]-2-methylbenzenecarboximidamide
CID 9587807
(1Z)-N'-{[(4-methylphenyl)carbonyl]oxy}-2-(naphthalen-1-yl)ethanimidamide
CID 9593988
[(E)-[amino(p-tolyl)methylene]amino] naphthalene-1-carboxylate
CID 5738324
[(E)-[amino(o-tolyl)methylene]amino] naphthalene-1-carboxylate
CID 9575542
Benzenecarboximidamide, 2,4-dimethyl-N'-[(1-naphthalenylcarbonyl)oxy]-
CID 9575550
[(Z)-[amino-(3-fluoro-4-methylphenyl)methylidene]amino] benzoate
CID 9581171
[(E)-[amino-(4-methylphenyl)methylidene]amino] 3-fluorobenzoate
CID 5650872

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide (CID 89191603) is 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide is C=C(O/N=C(\N)c1ccc(C(C)=O)c(F)c1)c1ccc(-c2ccccc2C)c(C(C)=O)c1.
What is the InChIKey of 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide?
The InChIKey is NYWZUUZJZYWXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-15-7-5-6-8-21(15)23-12-9-19(13-24(23)17(3)31)18(4)32-29-26(28)20-10-11-22(16(2)30)25(27)14-20/h5-14H,4H2,1-3H3,(H2,28,29).
What are the key properties of 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide?
4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide has a molecular weight of 430.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[1-[3-acetyl-4-(2-methylphenyl)phenyl]ethenoxy]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 89191603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).