[7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate

C16H12FIN2O3 — CID 174451373

IUPAC[7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate
SMILESCc1cc(I)ccc1Nc1c(COC=O)cc2ncoc2c1F
InChIInChI=1S/C16H12FIN2O3/c1-9-4-11(18)2-3-12(9)20-15-10(6-22-8-21)5-13-16(14(15)17)23-7-19-13/h2-5,7-8,20H,6H2,1H3
InChIKeyDRSSPGSWOJXPLW-UHFFFAOYSA-N
MW426.19 g/mol
LogP4.30
Rot. Bonds5

About [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate

[7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate (PubChem CID 174451373) has the molecular formula C16H12FIN2O3 and a molecular weight of 426.19 g/mol. Its IUPAC name is [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate.

Molecular Properties

Compound Name[7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate
PubChem CID174451373
Molecular FormulaC16H12FIN2O3
Molecular Weight426.19 g/mol
Exact Mass425.99
IUPAC Name[7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate
SMILESCc1cc(I)ccc1Nc1c(COC=O)cc2ncoc2c1F
InChIInChI=1S/C16H12FIN2O3/c1-9-4-11(18)2-3-12(9)20-15-10(6-22-8-21)5-13-16(14(15)17)23-7-19-13/h2-5,7-8,20H,6H2,1H3
InChIKeyDRSSPGSWOJXPLW-UHFFFAOYSA-N
XLogP4.30
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate 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

7-fluoro-N-(4-iodo-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 141024531
[4-(2-fluoro-4-iodoanilino)thiophen-3-yl]methyl formate
CID 174578232
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(1H-1,2,4-triazol-5-yl)aniline
CID 141030563
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
(6-iodo-1-benzofuran-3-yl)methyl formate
CID 91519885
5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-thiadiazol-2-one
CID 18614560
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate?
The IUPAC name of [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate (CID 174451373) is [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate.
What is the SMILES notation for [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate?
The canonical SMILES for [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate is Cc1cc(I)ccc1Nc1c(COC=O)cc2ncoc2c1F.
What is the InChIKey of [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate?
The InChIKey is DRSSPGSWOJXPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIN2O3/c1-9-4-11(18)2-3-12(9)20-15-10(6-22-8-21)5-13-16(14(15)17)23-7-19-13/h2-5,7-8,20H,6H2,1H3.
What are the key properties of [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate?
[7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate has a molecular weight of 426.19 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-(4-iodo-2-methylanilino)-1,3-benzoxazol-5-yl]methyl formate is sourced from PubChem (CID 174451373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).