2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid

C22H17FN2O3 — CID 143784173

IUPAC2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid
SMILESCc1ccccc1-c1ccc(C(=O)/N=C(\N)c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C22H17FN2O3/c1-13-4-2-3-5-17(13)14-6-8-15(9-7-14)21(26)25-20(24)16-10-11-18(22(27)28)19(23)12-16/h2-12H,1H3,(H,27,28)(H2,24,25,26)
InChIKeyMXZXVMFQVHJBGU-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.05
Rot. Bonds4

About 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid

2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid (PubChem CID 143784173) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid
PubChem CID143784173
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid
SMILESCc1ccccc1-c1ccc(C(=O)/N=C(\N)c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C22H17FN2O3/c1-13-4-2-3-5-17(13)14-6-8-15(9-7-14)21(26)25-20(24)16-10-11-18(22(27)28)19(23)12-16/h2-12H,1H3,(H,27,28)(H2,24,25,26)
InChIKeyMXZXVMFQVHJBGU-UHFFFAOYSA-N
XLogP4.05
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium
CID 143783816
4-(2-carbamoylphenyl)-2-fluorobenzoic acid
CID 150992694
4-(2-methylphenyl)benzoyl isocyanate
CID 155691325
4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid
CID 143784141
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
4-(2-acetylphenyl)-2-fluorobenzoic acid
CID 70699728
2-fluoro-4-(5-fluoro-2-methylphenyl)benzoic acid
CID 53211117
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
2-hydroxy-5-(2-methylphenyl)benzoic acid
CID 4192838
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
2-fluoro-5-methyl-4-phenylbenzamide
CID 171905692
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid (CID 143784173) is 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid is Cc1ccccc1-c1ccc(C(=O)/N=C(\N)c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid?
The InChIKey is MXZXVMFQVHJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-13-4-2-3-5-17(13)14-6-8-15(9-7-14)21(26)25-20(24)16-10-11-18(22(27)28)19(23)12-16/h2-12H,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid?
2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid has a molecular weight of 376.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[N'-[4-(2-methylphenyl)benzoyl]carbamimidoyl]benzoic acid is sourced from PubChem (CID 143784173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).