5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine

C20H16IN3O3 — CID 91683246

IUPAC5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C20H16IN3O3/c1-25-17-10-14(19-23-24-20(22)27-19)9-16(21)18(17)26-11-13-7-4-6-12-5-2-3-8-15(12)13/h2-10H,11H2,1H3,(H2,22,24)
InChIKeyHVCCYRQUMSROCK-UHFFFAOYSA-N
MW473.27 g/mol
LogP4.66
Rot. Bonds5

About 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine

5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91683246) has the molecular formula C20H16IN3O3 and a molecular weight of 473.27 g/mol. Its IUPAC name is 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID91683246
Molecular FormulaC20H16IN3O3
Molecular Weight473.27 g/mol
Exact Mass473.02
IUPAC Name5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C20H16IN3O3/c1-25-17-10-14(19-23-24-20(22)27-19)9-16(21)18(17)26-11-13-7-4-6-12-5-2-3-8-15(12)13/h2-10H,11H2,1H3,(H2,22,24)
InChIKeyHVCCYRQUMSROCK-UHFFFAOYSA-N
XLogP4.66
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine (CID 91683246) is 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine is COc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc2ccccc12.
What is the InChIKey of 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HVCCYRQUMSROCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O3/c1-25-17-10-14(19-23-24-20(22)27-19)9-16(21)18(17)26-11-13-7-4-6-12-5-2-3-8-15(12)13/h2-10H,11H2,1H3,(H2,22,24).
What are the key properties of 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine?
5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 473.27 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91683246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).