2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid

C14H8INO4 — CID 107732420

IUPAC2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1Oc1nc2ccccc2o1
InChIInChI=1S/C14H8INO4/c15-8-5-6-11(9(7-8)13(17)18)19-14-16-10-3-1-2-4-12(10)20-14/h1-7H,(H,17,18)
InChIKeyYMUGMZOCWYCFOP-UHFFFAOYSA-N
MW381.13 g/mol
LogP3.92
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid

2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid (PubChem CID 107732420) has the molecular formula C14H8INO4 and a molecular weight of 381.13 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid
PubChem CID107732420
Molecular FormulaC14H8INO4
Molecular Weight381.13 g/mol
Exact Mass380.95
IUPAC Name2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1Oc1nc2ccccc2o1
InChIInChI=1S/C14H8INO4/c15-8-5-6-11(9(7-8)13(17)18)19-14-16-10-3-1-2-4-12(10)20-14/h1-7H,(H,17,18)
InChIKeyYMUGMZOCWYCFOP-UHFFFAOYSA-N
XLogP3.92
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yloxy)-5-methylbenzoic acid
CID 61396354
2-(1,3-benzoxazol-2-yloxy)-4-methylbenzoic acid
CID 61395834
2-(1,3-benzoxazol-2-yloxy)-3-methoxybenzoic acid
CID 61395727
2-(7-iodonaphthalen-2-yl)oxy-1,3-benzoxazole
CID 145224896
5-(1,3-benzoxazol-2-yloxy)pyridine-3-carboxylic acid
CID 63850200
2-(2-bromo-4-methoxyphenoxy)-1,3-benzoxazole
CID 104707726
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
2-(1,3-benzoxazol-2-yloxy)-4,5-dichloroaniline
CID 107501142
2-[(5-bromo-2-pyridinyl)oxy]-5-iodobenzoic acid
CID 107732384
4-(1,3-benzoxazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417599

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid (CID 107732420) is 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1Oc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid?
The InChIKey is YMUGMZOCWYCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO4/c15-8-5-6-11(9(7-8)13(17)18)19-14-16-10-3-1-2-4-12(10)20-14/h1-7H,(H,17,18).
What are the key properties of 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid?
2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid has a molecular weight of 381.13 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yloxy)-5-iodobenzoic acid is sourced from PubChem (CID 107732420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).