5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid

C13H15IN2O5 — CID 78909446

IUPAC5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
SMILESCCCNC(=O)NC(=O)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H15IN2O5/c1-2-5-15-13(20)16-11(17)7-21-10-4-3-8(14)6-9(10)12(18)19/h3-4,6H,2,5,7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyIVRPSLIOGIMIRX-UHFFFAOYSA-N
MW406.18 g/mol
LogP1.60
Rot. Bonds6

About 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid

5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid (PubChem CID 78909446) has the molecular formula C13H15IN2O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
PubChem CID78909446
Molecular FormulaC13H15IN2O5
Molecular Weight406.18 g/mol
Exact Mass406.00
IUPAC Name5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
SMILESCCCNC(=O)NC(=O)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H15IN2O5/c1-2-5-15-13(20)16-11(17)7-21-10-4-3-8(14)6-9(10)12(18)19/h3-4,6H,2,5,7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyIVRPSLIOGIMIRX-UHFFFAOYSA-N
XLogP1.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 60698853
5-iodo-2-propoxybenzoic acid
CID 10804556
2-(4-bromo-2-chlorophenoxy)-N-(propylcarbamoyl)acetamide
CID 5210911
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
2-(2-anilino-2-oxoethoxy)-5-iodobenzoic acid
CID 45418047
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
5-iodo-2-pentoxybenzoic acid
CID 82996012
2-(4-aminophenoxy)-N-(propylcarbamoyl)acetamide
CID 54908666
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525761
5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
CID 82991129
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
The IUPAC name of 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid (CID 78909446) is 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid is CCCNC(=O)NC(=O)COc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
The InChIKey is IVRPSLIOGIMIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O5/c1-2-5-15-13(20)16-11(17)7-21-10-4-3-8(14)6-9(10)12(18)19/h3-4,6H,2,5,7H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid?
5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid has a molecular weight of 406.18 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid is sourced from PubChem (CID 78909446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).