2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid

C17H16ClIO4 — CID 18415126

IUPAC2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2I)ccc1O
InChIInChI=1S/C17H16ClIO4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
InChIKeyLOYIJBOTOWWLNE-UHFFFAOYSA-N
MW446.67 g/mol
LogP5.19
Rot. Bonds5

About 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid

2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid (PubChem CID 18415126) has the molecular formula C17H16ClIO4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
PubChem CID18415126
Molecular FormulaC17H16ClIO4
Molecular Weight446.67 g/mol
Exact Mass445.98
IUPAC Name2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2I)ccc1O
InChIInChI=1S/C17H16ClIO4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
InChIKeyLOYIJBOTOWWLNE-UHFFFAOYSA-N
XLogP5.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid (CID 18415126) is 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2I)ccc1O.
What is the InChIKey of 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid?
The InChIKey is LOYIJBOTOWWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIO4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid?
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid has a molecular weight of 446.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid is sourced from PubChem (CID 18415126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).