2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid

C14H15IN2O4 — CID 82991397

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
SMILESCCCCc1noc(COc2ccc(I)cc2C(=O)O)n1
InChIInChI=1S/C14H15IN2O4/c1-2-3-4-12-16-13(21-17-12)8-20-11-6-5-9(15)7-10(11)14(18)19/h5-7H,2-4,8H2,1H3,(H,18,19)
InChIKeyZKLBJJKJLDPBTJ-UHFFFAOYSA-N
MW402.19 g/mol
LogP3.29
Rot. Bonds7

About 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid (PubChem CID 82991397) has the molecular formula C14H15IN2O4 and a molecular weight of 402.19 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
PubChem CID82991397
Molecular FormulaC14H15IN2O4
Molecular Weight402.19 g/mol
Exact Mass402.01
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
SMILESCCCCc1noc(COc2ccc(I)cc2C(=O)O)n1
InChIInChI=1S/C14H15IN2O4/c1-2-3-4-12-16-13(21-17-12)8-20-11-6-5-9(15)7-10(11)14(18)19/h5-7H,2-4,8H2,1H3,(H,18,19)
InChIKeyZKLBJJKJLDPBTJ-UHFFFAOYSA-N
XLogP3.29
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 61320368
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid
CID 55201373
5-iodo-2-pentoxybenzoic acid
CID 82996012
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
5-iodo-2-propoxybenzoic acid
CID 10804556
5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82995712
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-iodobenzoic acid
CID 82995560
methyl 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60724693
4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxybenzoic acid
CID 28781895
4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 115382060
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 115955982

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid (CID 82991397) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid is CCCCc1noc(COc2ccc(I)cc2C(=O)O)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid?
The InChIKey is ZKLBJJKJLDPBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O4/c1-2-3-4-12-16-13(21-17-12)8-20-11-6-5-9(15)7-10(11)14(18)19/h5-7H,2-4,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid has a molecular weight of 402.19 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid is sourced from PubChem (CID 82991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).