3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid

C14H13IO4 — CID 176641560

IUPAC3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid
SMILESCCOCOc1c(C(=O)O)cc2ccccc2c1I
InChIInChI=1S/C14H13IO4/c1-2-18-8-19-13-11(14(16)17)7-9-5-3-4-6-10(9)12(13)15/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyCJUMLHRULUPZRQ-UHFFFAOYSA-N
MW372.16 g/mol
LogP3.52
Rot. Bonds5

About 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid

3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid (PubChem CID 176641560) has the molecular formula C14H13IO4 and a molecular weight of 372.16 g/mol. Its IUPAC name is 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid
PubChem CID176641560
Molecular FormulaC14H13IO4
Molecular Weight372.16 g/mol
Exact Mass371.99
IUPAC Name3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid
SMILESCCOCOc1c(C(=O)O)cc2ccccc2c1I
InChIInChI=1S/C14H13IO4/c1-2-18-8-19-13-11(14(16)17)7-9-5-3-4-6-10(9)12(13)15/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyCJUMLHRULUPZRQ-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid?
The IUPAC name of 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid (CID 176641560) is 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid is CCOCOc1c(C(=O)O)cc2ccccc2c1I.
What is the InChIKey of 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid?
The InChIKey is CJUMLHRULUPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO4/c1-2-18-8-19-13-11(14(16)17)7-9-5-3-4-6-10(9)12(13)15/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid?
3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid has a molecular weight of 372.16 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid is sourced from PubChem (CID 176641560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).