3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid

C12H15IO4 — CID 100583810

IUPAC3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid
SMILESCCOc1cc(I)cc(C(=O)O)c1OC(C)C
InChIInChI=1S/C12H15IO4/c1-4-16-10-6-8(13)5-9(12(14)15)11(10)17-7(2)3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyMZXFHYUXZWRUKQ-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.18
Rot. Bonds5

About 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid

3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid (PubChem CID 100583810) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid
PubChem CID100583810
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Name3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid
SMILESCCOc1cc(I)cc(C(=O)O)c1OC(C)C
InChIInChI=1S/C12H15IO4/c1-4-16-10-6-8(13)5-9(12(14)15)11(10)17-7(2)3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyMZXFHYUXZWRUKQ-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
5-fluoro-3-iodo-2-propan-2-yloxybenzoic acid
CID 100582842
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294
1,3-diethoxy-5-(2-methylpropyl)-2-propan-2-yloxybenzene
CID 135280827
2-ethoxy-6-propan-2-yloxypyridine-3-carboxylic acid
CID 175541249
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
2,3-diethoxy-5-iodobenzaldehyde
CID 100582153
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
2-ethoxy-3,5-diiodobenzamide
CID 132591548
6-iodo-1-propan-2-ylindole-4-carboxylic acid
CID 67469165

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid?
The IUPAC name of 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid (CID 100583810) is 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid is CCOc1cc(I)cc(C(=O)O)c1OC(C)C.
What is the InChIKey of 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid?
The InChIKey is MZXFHYUXZWRUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4/c1-4-16-10-6-8(13)5-9(12(14)15)11(10)17-7(2)3/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid?
3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid has a molecular weight of 350.15 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 100583810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).