4-ethoxy-3,5-diiodobenzoic acid

C9H8I2O3 — CID 91972425

IUPAC4-ethoxy-3,5-diiodobenzoic acid
SMILESCCOc1c(I)cc(C(=O)O)cc1I
InChIInChI=1S/C9H8I2O3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyRVHJWUJWRPUGQC-UHFFFAOYSA-N
MW417.97 g/mol
LogP2.99
Rot. Bonds3

About 4-ethoxy-3,5-diiodobenzoic acid

4-ethoxy-3,5-diiodobenzoic acid (PubChem CID 91972425) has the molecular formula C9H8I2O3 and a molecular weight of 417.97 g/mol. Its IUPAC name is 4-ethoxy-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name4-ethoxy-3,5-diiodobenzoic acid
PubChem CID91972425
Molecular FormulaC9H8I2O3
Molecular Weight417.97 g/mol
Exact Mass417.86
IUPAC Name4-ethoxy-3,5-diiodobenzoic acid
SMILESCCOc1c(I)cc(C(=O)O)cc1I
InChIInChI=1S/C9H8I2O3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyRVHJWUJWRPUGQC-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3,5-diiodobenzamide
CID 24834347
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
2-ethoxy-3,5-diiodobenzamide
CID 132591548
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
4-butoxy-3,5-diiodobenzamide
CID 24834301
3,5-diiodo-4-phenoxybenzoic acid
CID 54460981
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
CID 4767976
1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
CID 171032479
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
CID 91682355
2-ethoxy-1,3-diiodobenzene
CID 165359155

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,5-diiodobenzoic acid?
The IUPAC name of 4-ethoxy-3,5-diiodobenzoic acid (CID 91972425) is 4-ethoxy-3,5-diiodobenzoic acid.
What is the SMILES notation for 4-ethoxy-3,5-diiodobenzoic acid?
The canonical SMILES for 4-ethoxy-3,5-diiodobenzoic acid is CCOc1c(I)cc(C(=O)O)cc1I.
What is the InChIKey of 4-ethoxy-3,5-diiodobenzoic acid?
The InChIKey is RVHJWUJWRPUGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2O3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 4-ethoxy-3,5-diiodobenzoic acid?
4-ethoxy-3,5-diiodobenzoic acid has a molecular weight of 417.97 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,5-diiodobenzoic acid is sourced from PubChem (CID 91972425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).