2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid

C14H7ClINO3 — CID 103213614

IUPAC2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3ccc(I)c(Cl)c3)nc12
InChIInChI=1S/C14H7ClINO3/c15-9-6-7(4-5-10(9)16)13-17-12-8(14(18)19)2-1-3-11(12)20-13/h1-6H,(H,18,19)
InChIKeyFJKFNRNIFUZIGK-UHFFFAOYSA-N
MW399.57 g/mol
LogP4.45
Rot. Bonds2

About 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid

2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 103213614) has the molecular formula C14H7ClINO3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID103213614
Molecular FormulaC14H7ClINO3
Molecular Weight399.57 g/mol
Exact Mass398.92
IUPAC Name2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3ccc(I)c(Cl)c3)nc12
InChIInChI=1S/C14H7ClINO3/c15-9-6-7(4-5-10(9)16)13-17-12-8(14(18)19)2-1-3-11(12)20-13/h1-6H,(H,18,19)
InChIKeyFJKFNRNIFUZIGK-UHFFFAOYSA-N
XLogP4.45
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid 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

2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345889
2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 162354685
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
2-(4-methylphenyl)-1,3-benzoxazole-4-carboxamide
CID 66620652
5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
CID 103220838
2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 104673209
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
CID 114021961
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
2-(2-bromo-5-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345820

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid (CID 103213614) is 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(-c3ccc(I)c(Cl)c3)nc12.
What is the InChIKey of 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is FJKFNRNIFUZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClINO3/c15-9-6-7(4-5-10(9)16)13-17-12-8(14(18)19)2-1-3-11(12)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 399.57 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 103213614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).