5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid

C13H17IO5 — CID 103408924

IUPAC5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IO5/c1-17-7-8-18-5-2-6-19-12-4-3-10(14)9-11(12)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyJGJCSNAREUNGDO-UHFFFAOYSA-N
MW380.18 g/mol
LogP2.42
Rot. Bonds9

About 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid

5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid (PubChem CID 103408924) has the molecular formula C13H17IO5 and a molecular weight of 380.18 g/mol. Its IUPAC name is 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
PubChem CID103408924
Molecular FormulaC13H17IO5
Molecular Weight380.18 g/mol
Exact Mass380.01
IUPAC Name5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
SMILESCOCCOCCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IO5/c1-17-7-8-18-5-2-6-19-12-4-3-10(14)9-11(12)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyJGJCSNAREUNGDO-UHFFFAOYSA-N
XLogP2.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 52.42
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'}

Analyze 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
5-iodo-2-pentoxybenzoic acid
CID 82996012
5-iodo-2-propoxybenzoic acid
CID 10804556
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The IUPAC name of 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid (CID 103408924) is 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid is COCCOCCCOc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid?
The InChIKey is JGJCSNAREUNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO5/c1-17-7-8-18-5-2-6-19-12-4-3-10(14)9-11(12)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid?
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid has a molecular weight of 380.18 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid is sourced from PubChem (CID 103408924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).