5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid

C14H16INO5 — CID 82991129

IUPAC5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(I)cc1C(=O)O)NC1CCOCC1
InChIInChI=1S/C14H16INO5/c15-9-1-2-12(11(7-9)14(18)19)21-8-13(17)16-10-3-5-20-6-4-10/h1-2,7,10H,3-6,8H2,(H,16,17)(H,18,19)
InChIKeyABWYSOULSWTRCO-UHFFFAOYSA-N
MW405.19 g/mol
LogP1.66
Rot. Bonds5

About 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid

5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid (PubChem CID 82991129) has the molecular formula C14H16INO5 and a molecular weight of 405.19 g/mol. Its IUPAC name is 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
PubChem CID82991129
Molecular FormulaC14H16INO5
Molecular Weight405.19 g/mol
Exact Mass405.01
IUPAC Name5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(I)cc1C(=O)O)NC1CCOCC1
InChIInChI=1S/C14H16INO5/c15-9-1-2-12(11(7-9)14(18)19)21-8-13(17)16-10-3-5-20-6-4-10/h1-2,7,10H,3-6,8H2,(H,16,17)(H,18,19)
InChIKeyABWYSOULSWTRCO-UHFFFAOYSA-N
XLogP1.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic 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-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide
CID 175686810
5-iodo-2-(oxan-4-yloxy)benzoic acid
CID 82995110
3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336144
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
2-[4-bromo-2-(methylaminomethyl)phenoxy]-N-(oxan-4-yl)acetamide
CID 63098991
2-(2-anilino-2-oxoethoxy)-5-iodobenzoic acid
CID 45418047
2-[2-(hydroxymethyl)-4-methylphenoxy]-N-(oxan-4-yl)acetamide
CID 63325624
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-(oxan-4-yl)acetamide
CID 63099859
2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-N-(oxan-4-yl)acetamide
CID 63366534
2-(2-amino-3-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 114764389
2-(4-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 55182267
2-(4-bromo-3-methylphenoxy)-N-(oxan-4-yl)acetamide
CID 81301243

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid (CID 82991129) is 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid is O=C(COc1ccc(I)cc1C(=O)O)NC1CCOCC1.
What is the InChIKey of 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is ABWYSOULSWTRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO5/c15-9-1-2-12(11(7-9)14(18)19)21-8-13(17)16-10-3-5-20-6-4-10/h1-2,7,10H,3-6,8H2,(H,16,17)(H,18,19).
What are the key properties of 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid?
5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 405.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 82991129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).