2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid

C19H18I3NO6 — CID 24832393

IUPAC2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1c(I)cc(I)c(C(=O)N(CCO)CCO)c1I)c1ccccc1
InChIInChI=1S/C19H18I3NO6/c20-12-10-13(21)17(29-16(19(27)28)11-4-2-1-3-5-11)15(22)14(12)18(26)23(6-8-24)7-9-25/h1-5,10,16,24-25H,6-9H2,(H,27,28)
InChIKeyLMHXFNCRRWLMCC-UHFFFAOYSA-N
MW737.07 g/mol
LogP3.13
Rot. Bonds9

About 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid

2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid (PubChem CID 24832393) has the molecular formula C19H18I3NO6 and a molecular weight of 737.07 g/mol. Its IUPAC name is 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid
PubChem CID24832393
Molecular FormulaC19H18I3NO6
Molecular Weight737.07 g/mol
Exact Mass736.83
IUPAC Name2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1c(I)cc(I)c(C(=O)N(CCO)CCO)c1I)c1ccccc1
InChIInChI=1S/C19H18I3NO6/c20-12-10-13(21)17(29-16(19(27)28)11-4-2-1-3-5-11)15(22)14(12)18(26)23(6-8-24)7-9-25/h1-5,10,16,24-25H,6-9H2,(H,27,28)
InChIKeyLMHXFNCRRWLMCC-UHFFFAOYSA-N
XLogP3.13
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.07
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid (CID 24832393) is 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid is O=C(O)C(Oc1c(I)cc(I)c(C(=O)N(CCO)CCO)c1I)c1ccccc1.
What is the InChIKey of 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid?
The InChIKey is LMHXFNCRRWLMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18I3NO6/c20-12-10-13(21)17(29-16(19(27)28)11-4-2-1-3-5-11)15(22)14(12)18(26)23(6-8-24)7-9-25/h1-5,10,16,24-25H,6-9H2,(H,27,28).
What are the key properties of 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid?
2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid has a molecular weight of 737.07 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid is sourced from PubChem (CID 24832393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).