5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid

C14H16INO4 — CID 63111350

IUPAC5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCC1CCCO1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H16INO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h3,5,8,10H,1-2,4,6-7H2,(H,16,17)(H,18,19)
InChIKeyZMBKUDFEENLGOT-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.89
Rot. Bonds5

About 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid

5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid (PubChem CID 63111350) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
PubChem CID63111350
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Name5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCC1CCCO1)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C14H16INO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h3,5,8,10H,1-2,4,6-7H2,(H,16,17)(H,18,19)
InChIKeyZMBKUDFEENLGOT-UHFFFAOYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-iodophenyl)-3-(oxolan-2-yl)propanamide
CID 113255393
4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 107264659
3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 63111622
3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 63952709
2-[(2-cyclopentylacetyl)amino]-5-iodobenzoic acid
CID 45345832
N-(2,5-dibromophenyl)-3-(oxolan-2-yl)propanamide
CID 55611657
N-[2-methyl-3-[3-(oxolan-2-yl)propanoylamino]phenyl]benzamide
CID 87028458
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
N-(2-bromo-4-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 81027186

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid (CID 63111350) is 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid is O=C(CCC1CCCO1)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The InChIKey is ZMBKUDFEENLGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO4/c15-9-3-5-12(11(8-9)14(18)19)16-13(17)6-4-10-2-1-7-20-10/h3,5,8,10H,1-2,4,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid has a molecular weight of 389.19 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 63111350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).