5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine

C17H14ClFIN3O3 — CID 91682150

IUPAC5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine
SMILESCCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFIN3O3/c1-2-24-14-6-10(16-22-23-17(21)26-16)5-13(20)15(14)25-8-9-3-4-11(19)7-12(9)18/h3-7H,2,8H2,1H3,(H2,21,23)
InChIKeyDIZWTWXGJFWAFX-UHFFFAOYSA-N
MW489.67 g/mol
LogP4.69
Rot. Bonds6

About 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine

5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91682150) has the molecular formula C17H14ClFIN3O3 and a molecular weight of 489.67 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine
PubChem CID91682150
Molecular FormulaC17H14ClFIN3O3
Molecular Weight489.67 g/mol
Exact Mass488.98
IUPAC Name5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine
SMILESCCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H14ClFIN3O3/c1-2-24-14-6-10(16-22-23-17(21)26-16)5-13(20)15(14)25-8-9-3-4-11(19)7-12(9)18/h3-7H,2,8H2,1H3,(H2,21,23)
InChIKeyDIZWTWXGJFWAFX-UHFFFAOYSA-N
XLogP4.69
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91682125
5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91681818
5-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 91683246
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
CID 91682338
5-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-1,3,4-oxadiazol-2-amine
CID 91681993
5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91683272
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
4-(5-amino-1,3,4-oxadiazol-2-yl)-2-ethoxyphenol
CID 137204559
[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methanol
CID 2933314
5-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91681973
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine (CID 91682150) is 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine is CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is DIZWTWXGJFWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFIN3O3/c1-2-24-14-6-10(16-22-23-17(21)26-16)5-13(20)15(14)25-8-9-3-4-11(19)7-12(9)18/h3-7H,2,8H2,1H3,(H2,21,23).
What are the key properties of 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 489.67 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91682150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).