5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H8FIN2O4 — CID 107427343

IUPAC5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2ccc(F)cc2I)C1
InChIInChI=1S/C11H8FIN2O4/c12-5-1-2-7(6(13)3-5)14-10(16)9-4-8(11(17)18)15-19-9/h1-3,9H,4H2,(H,14,16)(H,17,18)
InChIKeyDOXPKNSJOOGNKQ-UHFFFAOYSA-N
MW378.10 g/mol
LogP1.60
Rot. Bonds3

About 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427343) has the molecular formula C11H8FIN2O4 and a molecular weight of 378.10 g/mol. Its IUPAC name is 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427343
Molecular FormulaC11H8FIN2O4
Molecular Weight378.10 g/mol
Exact Mass377.95
IUPAC Name5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2ccc(F)cc2I)C1
InChIInChI=1S/C11H8FIN2O4/c12-5-1-2-7(6(13)3-5)14-10(16)9-4-8(11(17)18)15-19-9/h1-3,9H,4H2,(H,14,16)(H,17,18)
InChIKeyDOXPKNSJOOGNKQ-UHFFFAOYSA-N
XLogP1.60
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107792647
5-[(2-ethylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426700
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428
5-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107615328
6-[(4-fluoro-2-iodophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 79769289
5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114222657
5-[(4-fluorophenyl)-methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427065
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
N-(4-fluoro-2-iodophenyl)morpholine-4-carboxamide
CID 79766971

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427343) is 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)Nc2ccc(F)cc2I)C1.
What is the InChIKey of 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is DOXPKNSJOOGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN2O4/c12-5-1-2-7(6(13)3-5)14-10(16)9-4-8(11(17)18)15-19-9/h1-3,9H,4H2,(H,14,16)(H,17,18).
What are the key properties of 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 378.10 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).