[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium

C22H18FN2O3+ — CID 143783816

IUPAC[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium
SMILES[H]/N=C(/N=C(\[OH2+])c1ccc(-c2ccccc2)c(C)c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H17FN2O3/c1-13-11-16(8-9-17(13)14-5-3-2-4-6-14)21(26)25-20(24)15-7-10-18(22(27)28)19(23)12-15/h2-12H,1H3,(H,27,28)(H2,24,25,26)/p+1
InChIKeyIKYRFGGGCXUUQJ-UHFFFAOYSA-O
MW377.40 g/mol
LogP4.00
Rot. Bonds4

About [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium

[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium (PubChem CID 143783816) has the molecular formula C22H18FN2O3+ and a molecular weight of 377.40 g/mol. Its IUPAC name is [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium
PubChem CID143783816
Molecular FormulaC22H18FN2O3+
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium
SMILES[H]/N=C(/N=C(\[OH2+])c1ccc(-c2ccccc2)c(C)c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H17FN2O3/c1-13-11-16(8-9-17(13)14-5-3-2-4-6-14)21(26)25-20(24)15-7-10-18(22(27)28)19(23)12-15/h2-12H,1H3,(H,27,28)(H2,24,25,26)/p+1
InChIKeyIKYRFGGGCXUUQJ-UHFFFAOYSA-O
XLogP4.00
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid
CID 143784173
[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]carbonimidoyl]oxidanium
CID 154505763
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-fluoro-5-methyl-4-phenylbenzamide
CID 171905692
2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate
CID 154505753
4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid
CID 143784141
4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
2-(2-phenylphenyl)terephthalic acid
CID 67851740
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
4-chloro-2-phenylbenzoic acid
CID 11424784
1-(3,4-difluoro-5-phenylphenyl)ethanone
CID 117335912

Frequently Asked Questions

What is the IUPAC name of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium?
The IUPAC name of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium (CID 143783816) is [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium.
What is the SMILES notation for [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium?
The canonical SMILES for [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium is [H]/N=C(/N=C(\[OH2+])c1ccc(-c2ccccc2)c(C)c1)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium?
The InChIKey is IKYRFGGGCXUUQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17FN2O3/c1-13-11-16(8-9-17(13)14-5-3-2-4-6-14)21(26)25-20(24)15-7-10-18(22(27)28)19(23)12-15/h2-12H,1H3,(H,27,28)(H2,24,25,26)/p+1.
What are the key properties of [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium?
[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium has a molecular weight of 377.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium is sourced from PubChem (CID 143783816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).