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

C22H18ClN3O3 — CID 91685384

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

5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91685384) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 91685384
• Molecular Formula: C22H18ClN3O3
• Molecular Weight: 407.86 g/mol
• Exact Mass: 407.10
• IUPAC Name: 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
• SMILES: COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C22H18ClN3O3/c1-27-19-12-14(9-10-20-25-26-22(24)29-20)11-18(23)21(19)28-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H2,24,26)/b10-9+
• InChIKey: YMGUABDNXMHQSP-MDZDMXLPSA-N
• XLogP: 5.22
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.86
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine (CID 91685384) is 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine is COc1cc(/C=C/c2nnc(N)o2)cc(Cl)c1OCc1cccc2ccccc12.

What is the InChIKey of 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is YMGUABDNXMHQSP-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-27-19-12-14(9-10-20-25-26-22(24)29-20)11-18(23)21(19)28-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H2,24,26)/b10-9+.

What are the key properties of 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine?

5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 407.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91685384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).