4-iodo-3-propoxybenzoic acid

C10H11IO3 — CID 68960644

IUPAC4-iodo-3-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)ccc1I
InChIInChI=1S/C10H11IO3/c1-2-5-14-9-6-7(10(12)13)3-4-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKeyJGOIPZAWUMOWQY-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.78
Rot. Bonds4

About 4-iodo-3-propoxybenzoic acid

4-iodo-3-propoxybenzoic acid (PubChem CID 68960644) has the molecular formula C10H11IO3 and a molecular weight of 306.10 g/mol. Its IUPAC name is 4-iodo-3-propoxybenzoic acid.

Molecular Properties

Compound Name4-iodo-3-propoxybenzoic acid
PubChem CID68960644
Molecular FormulaC10H11IO3
Molecular Weight306.10 g/mol
Exact Mass305.98
IUPAC Name4-iodo-3-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)ccc1I
InChIInChI=1S/C10H11IO3/c1-2-5-14-9-6-7(10(12)13)3-4-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKeyJGOIPZAWUMOWQY-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.78
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-hexoxy-3-iodobenzoic acid
CID 44828901
4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 114103493
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663
3,4-di(tridecoxy)benzoic acid
CID 66940296
2-pentoxyterephthalic acid
CID 86182031
4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
CID 164792026
3-(dimethylsulfamoylamino)-4-propoxybenzoic acid
CID 110504303
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
2-octadecoxyterephthalic acid
CID 142668937
5-iodo-2-propoxybenzoic acid
CID 10804556
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-propoxybenzoic acid?
The IUPAC name of 4-iodo-3-propoxybenzoic acid (CID 68960644) is 4-iodo-3-propoxybenzoic acid.
What is the SMILES notation for 4-iodo-3-propoxybenzoic acid?
The canonical SMILES for 4-iodo-3-propoxybenzoic acid is CCCOc1cc(C(=O)O)ccc1I.
What is the InChIKey of 4-iodo-3-propoxybenzoic acid?
The InChIKey is JGOIPZAWUMOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO3/c1-2-5-14-9-6-7(10(12)13)3-4-8(9)11/h3-4,6H,2,5H2,1H3,(H,12,13).
What are the key properties of 4-iodo-3-propoxybenzoic acid?
4-iodo-3-propoxybenzoic acid has a molecular weight of 306.10 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-propoxybenzoic acid is sourced from PubChem (CID 68960644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).