4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid

C13H14INO4 — CID 114103502

IUPAC4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1ccc(I)c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C13H14INO4/c14-10-4-3-9(13(17)18)7-11(10)19-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyGOOLQAREVZDQBG-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.99
Rot. Bonds4

About 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid

4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid (PubChem CID 114103502) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
PubChem CID114103502
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESO=C(O)c1ccc(I)c(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C13H14INO4/c14-10-4-3-9(13(17)18)7-11(10)19-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyGOOLQAREVZDQBG-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
5-iodo-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45306729
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
4-amino-N-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzamide
CID 82069705
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
The IUPAC name of 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid (CID 114103502) is 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid is O=C(O)c1ccc(I)c(OCC(=O)N2CCCC2)c1.
What is the InChIKey of 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
The InChIKey is GOOLQAREVZDQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO4/c14-10-4-3-9(13(17)18)7-11(10)19-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid?
4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid has a molecular weight of 375.16 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 114103502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).