5-iodo-2-propoxybenzoic acid

C10H11IO3 — CID 10804556

IUPAC5-iodo-2-propoxybenzoic acid
SMILESCCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C10H11IO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKeyXLTWMAGGMGEEIJ-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.78
Rot. Bonds4

About 5-iodo-2-propoxybenzoic acid

5-iodo-2-propoxybenzoic acid (PubChem CID 10804556) has the molecular formula C10H11IO3 and a molecular weight of 306.10 g/mol. Its IUPAC name is 5-iodo-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-iodo-2-propoxybenzoic acid
PubChem CID10804556
Molecular FormulaC10H11IO3
Molecular Weight306.10 g/mol
Exact Mass305.98
IUPAC Name5-iodo-2-propoxybenzoic acid
SMILESCCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C10H11IO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKeyXLTWMAGGMGEEIJ-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

5-iodo-2-pentoxybenzoic acid
CID 82996012
methyl 5-iodo-2-propoxybenzoate
CID 69136629
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928
cyclopropyl-(5-iodo-2-propoxyphenyl)methanone
CID 82267286
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
5-iodo-2-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 78909446
4-iodo-3-propoxybenzoic acid
CID 68960644

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-propoxybenzoic acid?
The IUPAC name of 5-iodo-2-propoxybenzoic acid (CID 10804556) is 5-iodo-2-propoxybenzoic acid.
What is the SMILES notation for 5-iodo-2-propoxybenzoic acid?
The canonical SMILES for 5-iodo-2-propoxybenzoic acid is CCCOc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-propoxybenzoic acid?
The InChIKey is XLTWMAGGMGEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13).
What are the key properties of 5-iodo-2-propoxybenzoic acid?
5-iodo-2-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 5-iodo-2-propoxybenzoic acid is sourced from PubChem (CID 10804556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).