5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine

C17H12Cl2IN3O2 — CID 91685463

IUPAC5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(I)c2)o1
InChIInChI=1S/C17H12Cl2IN3O2/c18-12-4-1-11(7-13(12)19)9-24-15-5-2-10(8-14(15)20)3-6-16-22-23-17(21)25-16/h1-8H,9H2,(H2,21,23)/b6-3+
InChIKeyZBNBSVWLFUDZKA-ZZXKWVIFSA-N
MW488.11 g/mol
LogP5.31
Rot. Bonds5

About 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine

5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91685463) has the molecular formula C17H12Cl2IN3O2 and a molecular weight of 488.11 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine
PubChem CID91685463
Molecular FormulaC17H12Cl2IN3O2
Molecular Weight488.11 g/mol
Exact Mass486.94
IUPAC Name5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(I)c2)o1
InChIInChI=1S/C17H12Cl2IN3O2/c18-12-4-1-11(7-13(12)19)9-24-15-5-2-10(8-14(15)20)3-6-16-22-23-17(21)25-16/h1-8H,9H2,(H2,21,23)/b6-3+
InChIKeyZBNBSVWLFUDZKA-ZZXKWVIFSA-N
XLogP5.31
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.11
LogP ≤ 55.31
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

5-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685447
5-[(E)-2-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685772
5-[(E)-2-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685448
5-[(E)-2-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685401
5-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91682846
5-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685450
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
5-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91683263
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 6092087
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405393
(NZ)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]hydroxylamine
CID 91689806

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine (CID 91685463) is 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(I)c2)o1.
What is the InChIKey of 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ZBNBSVWLFUDZKA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H12Cl2IN3O2/c18-12-4-1-11(7-13(12)19)9-24-15-5-2-10(8-14(15)20)3-6-16-22-23-17(21)25-16/h1-8H,9H2,(H2,21,23)/b6-3+.
What are the key properties of 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine?
5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 488.11 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]ethenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91685463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).