2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid

C19H23IO4 — CID 148800197

IUPAC2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid
SMILESCC(C)c1cc(C2=CC=C(OCCI)CC2)ccc1OCC(=O)O
InChIInChI=1S/C19H23IO4/c1-13(2)17-11-15(5-8-18(17)24-12-19(21)22)14-3-6-16(7-4-14)23-10-9-20/h3,5-6,8,11,13H,4,7,9-10,12H2,1-2H3,(H,21,22)
InChIKeyONWHOEIXNUEFQU-UHFFFAOYSA-N
MW442.29 g/mol
LogP4.79
Rot. Bonds8

About 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid

2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid (PubChem CID 148800197) has the molecular formula C19H23IO4 and a molecular weight of 442.29 g/mol. Its IUPAC name is 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid
PubChem CID148800197
Molecular FormulaC19H23IO4
Molecular Weight442.29 g/mol
Exact Mass442.06
IUPAC Name2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid
SMILESCC(C)c1cc(C2=CC=C(OCCI)CC2)ccc1OCC(=O)O
InChIInChI=1S/C19H23IO4/c1-13(2)17-11-15(5-8-18(17)24-12-19(21)22)14-3-6-16(7-4-14)23-10-9-20/h3,5-6,8,11,13H,4,7,9-10,12H2,1-2H3,(H,21,22)
InChIKeyONWHOEIXNUEFQU-UHFFFAOYSA-N
XLogP4.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid (CID 148800197) is 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid is CC(C)c1cc(C2=CC=C(OCCI)CC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid?
The InChIKey is ONWHOEIXNUEFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IO4/c1-13(2)17-11-15(5-8-18(17)24-12-19(21)22)14-3-6-16(7-4-14)23-10-9-20/h3,5-6,8,11,13H,4,7,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid?
2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid has a molecular weight of 442.29 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-iodoethoxy)cyclohexa-1,3-dien-1-yl]-2-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 148800197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).