4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole

C22H20N2O3S — CID 90811725

IUPAC4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole
SMILESc1ccc(Oc2cccc(COc3ccc(CCC4=NOSN4)cc3)c2)cc1
InChIInChI=1S/C22H20N2O3S/c1-2-6-20(7-3-1)26-21-8-4-5-18(15-21)16-25-19-12-9-17(10-13-19)11-14-22-23-27-28-24-22/h1-10,12-13,15H,11,14,16H2,(H,23,24)
InChIKeyYYCTYRPCJFLOFC-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.49
Rot. Bonds8

About 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole

4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole (PubChem CID 90811725) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole.

Molecular Properties

Compound Name4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole
PubChem CID90811725
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole
SMILESc1ccc(Oc2cccc(COc3ccc(CCC4=NOSN4)cc3)c2)cc1
InChIInChI=1S/C22H20N2O3S/c1-2-6-20(7-3-1)26-21-8-4-5-18(15-21)16-25-19-12-9-17(10-13-19)11-14-22-23-27-28-24-22/h1-10,12-13,15H,11,14,16H2,(H,23,24)
InChIKeyYYCTYRPCJFLOFC-UHFFFAOYSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanenitrile
CID 23082906
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
N'-hydroxy-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanimidamide
CID 87286412
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-bromo-3-(4-phenylmethoxyphenoxy)benzene
CID 44818238
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
1-(dichloromethyl)-3-(4-phenylmethoxyphenoxy)benzene
CID 12765877
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
CID 163958367
CID 163958367

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole?
The IUPAC name of 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole (CID 90811725) is 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole.
What is the SMILES notation for 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole?
The canonical SMILES for 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole is c1ccc(Oc2cccc(COc3ccc(CCC4=NOSN4)cc3)c2)cc1.
What is the InChIKey of 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole?
The InChIKey is YYCTYRPCJFLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-2-6-20(7-3-1)26-21-8-4-5-18(15-21)16-25-19-12-9-17(10-13-19)11-14-22-23-27-28-24-22/h1-10,12-13,15H,11,14,16H2,(H,23,24).
What are the key properties of 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole?
4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole has a molecular weight of 392.48 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole is sourced from PubChem (CID 90811725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).