3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid

C15H18I3NO4 — CID 19848378

IUPAC3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid
SMILESCCCCCOC(Cc1c(I)cc(I)c(C(N)=O)c1I)C(=O)O
InChIInChI=1S/C15H18I3NO4/c1-2-3-4-5-23-11(15(21)22)6-8-9(16)7-10(17)12(13(8)18)14(19)20/h7,11H,2-6H2,1H3,(H2,19,20)(H,21,22)
InChIKeyIDYCSCJWAWRDTP-UHFFFAOYSA-N
MW657.02 g/mol
LogP3.80
Rot. Bonds9

About 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid

3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid (PubChem CID 19848378) has the molecular formula C15H18I3NO4 and a molecular weight of 657.02 g/mol. Its IUPAC name is 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid.

Molecular Properties

Compound Name3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid
PubChem CID19848378
Molecular FormulaC15H18I3NO4
Molecular Weight657.02 g/mol
Exact Mass656.84
IUPAC Name3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid
SMILESCCCCCOC(Cc1c(I)cc(I)c(C(N)=O)c1I)C(=O)O
InChIInChI=1S/C15H18I3NO4/c1-2-3-4-5-23-11(15(21)22)6-8-9(16)7-10(17)12(13(8)18)14(19)20/h7,11H,2-6H2,1H3,(H2,19,20)(H,21,22)
InChIKeyIDYCSCJWAWRDTP-UHFFFAOYSA-N
XLogP3.80
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.02
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid?
The IUPAC name of 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid (CID 19848378) is 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid.
What is the SMILES notation for 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid?
The canonical SMILES for 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid is CCCCCOC(Cc1c(I)cc(I)c(C(N)=O)c1I)C(=O)O.
What is the InChIKey of 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid?
The InChIKey is IDYCSCJWAWRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO4/c1-2-3-4-5-23-11(15(21)22)6-8-9(16)7-10(17)12(13(8)18)14(19)20/h7,11H,2-6H2,1H3,(H2,19,20)(H,21,22).
What are the key properties of 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid?
3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid has a molecular weight of 657.02 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamoyl-2,4,6-triiodophenyl)-2-pentoxypropanoic acid is sourced from PubChem (CID 19848378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).