[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate

C17H13IN2O4 — CID 23971984

IUPAC[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C17H13IN2O4/c1-10(16(21)20-13-5-3-12(18)4-6-13)24-17(22)11-2-7-15-14(8-11)19-9-23-15/h2-10H,1H3,(H,20,21)
InChIKeyIUGAXARPTMNUSG-UHFFFAOYSA-N
MW436.21 g/mol
LogP3.62
Rot. Bonds4

About [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate

[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23971984) has the molecular formula C17H13IN2O4 and a molecular weight of 436.21 g/mol. Its IUPAC name is [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
PubChem CID23971984
Molecular FormulaC17H13IN2O4
Molecular Weight436.21 g/mol
Exact Mass435.99
IUPAC Name[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C17H13IN2O4/c1-10(16(21)20-13-5-3-12(18)4-6-13)24-17(22)11-2-7-15-14(8-11)19-9-23-15/h2-10H,1H3,(H,20,21)
InChIKeyIUGAXARPTMNUSG-UHFFFAOYSA-N
XLogP3.62
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23887988
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23803073
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23916073
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23803071
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895

Frequently Asked Questions

What is the IUPAC name of [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
The IUPAC name of [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate (CID 23971984) is [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate is CC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
The InChIKey is IUGAXARPTMNUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O4/c1-10(16(21)20-13-5-3-12(18)4-6-13)24-17(22)11-2-7-15-14(8-11)19-9-23-15/h2-10H,1H3,(H,20,21).
What are the key properties of [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate?
[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 436.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23971984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).