5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid

C12H15IO5 — CID 171074307

IUPAC5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid
SMILESCOCCOCc1cc(I)cc(C(=O)O)c1OC
InChIInChI=1S/C12H15IO5/c1-16-3-4-18-7-8-5-9(13)6-10(12(14)15)11(8)17-2/h5-6H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyAMAATAWFRVGOET-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.16
Rot. Bonds7

About 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid

5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid (PubChem CID 171074307) has the molecular formula C12H15IO5 and a molecular weight of 366.15 g/mol. Its IUPAC name is 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid
PubChem CID171074307
Molecular FormulaC12H15IO5
Molecular Weight366.15 g/mol
Exact Mass366.00
IUPAC Name5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid
SMILESCOCCOCc1cc(I)cc(C(=O)O)c1OC
InChIInChI=1S/C12H15IO5/c1-16-3-4-18-7-8-5-9(13)6-10(12(14)15)11(8)17-2/h5-6H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyAMAATAWFRVGOET-UHFFFAOYSA-N
XLogP2.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid
CID 171074177
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
CID 19006503
2-methoxy-4-[3-(2-methoxyethoxy)propoxymethyl]benzoic acid
CID 106794181
5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid
CID 100583151
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid
CID 171074357
1,4-dibromo-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 134128519
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723
3,5-diiodo-2-methoxybenzoate
CID 21272597

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid?
The IUPAC name of 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid (CID 171074307) is 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid.
What is the SMILES notation for 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid?
The canonical SMILES for 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid is COCCOCc1cc(I)cc(C(=O)O)c1OC.
What is the InChIKey of 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid?
The InChIKey is AMAATAWFRVGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO5/c1-16-3-4-18-7-8-5-9(13)6-10(12(14)15)11(8)17-2/h5-6H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid?
5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid has a molecular weight of 366.15 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid is sourced from PubChem (CID 171074307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).