4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid

C14H18INO3 — CID 114103663

IUPAC4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(I)c(OCCCN2CCCC2)c1
InChIInChI=1S/C14H18INO3/c15-12-5-4-11(14(17)18)10-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyLSVCEUWCSHOONR-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.85
Rot. Bonds6

About 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid

4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid (PubChem CID 114103663) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
PubChem CID114103663
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
SMILESO=C(O)c1ccc(I)c(OCCCN2CCCC2)c1
InChIInChI=1S/C14H18INO3/c15-12-5-4-11(14(17)18)10-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyLSVCEUWCSHOONR-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
4-iodo-3-propoxybenzoic acid
CID 68960644
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 114103502
2-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carboxylic acid;hydrochloride
CID 122585506
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
CID 164792026
4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 114103493

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
The IUPAC name of 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid (CID 114103663) is 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid.
What is the SMILES notation for 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
The canonical SMILES for 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid is O=C(O)c1ccc(I)c(OCCCN2CCCC2)c1.
What is the InChIKey of 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
The InChIKey is LSVCEUWCSHOONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c15-12-5-4-11(14(17)18)10-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H,17,18).
What are the key properties of 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid has a molecular weight of 375.21 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid is sourced from PubChem (CID 114103663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).