2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid

C16H9IN2O4 — CID 177195176

IUPAC2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cc(I)ccc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C16H9IN2O4/c17-11-2-4-13(10(5-11)7-18)22-8-15-19-12-3-1-9(16(20)21)6-14(12)23-15/h1-6H,8H2,(H,20,21)
InChIKeyUWUOVMGKNMKLED-UHFFFAOYSA-N
MW420.16 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid

2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195176) has the molecular formula C16H9IN2O4 and a molecular weight of 420.16 g/mol. Its IUPAC name is 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195176
Molecular FormulaC16H9IN2O4
Molecular Weight420.16 g/mol
Exact Mass419.96
IUPAC Name2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cc(I)ccc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C16H9IN2O4/c17-11-2-4-13(10(5-11)7-18)22-8-15-19-12-3-1-9(16(20)21)6-14(12)23-15/h1-6H,8H2,(H,20,21)
InChIKeyUWUOVMGKNMKLED-UHFFFAOYSA-N
XLogP3.58
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209
2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195153
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195196
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195176) is 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid is N#Cc1cc(I)ccc1OCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is UWUOVMGKNMKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O4/c17-11-2-4-13(10(5-11)7-18)22-8-15-19-12-3-1-9(16(20)21)6-14(12)23-15/h1-6H,8H2,(H,20,21).
What are the key properties of 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 420.16 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).