methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate

C25H23N3O5 — CID 155524299

IUPACmethyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIInChI=1S/C25H23N3O5/c1-17(26-25(29)30-2)24-27-23(28-33-24)19-8-10-21(11-9-19)32-22-14-12-20(13-15-22)31-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,29)
InChIKeyQCBWTFXMFGLBNW-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.52
Rot. Bonds8

About methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate

methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate (PubChem CID 155524299) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
PubChem CID155524299
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Namemethyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIInChI=1S/C25H23N3O5/c1-17(26-25(29)30-2)24-27-23(28-33-24)19-8-10-21(11-9-19)32-22-14-12-20(13-15-22)31-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,29)
InChIKeyQCBWTFXMFGLBNW-UHFFFAOYSA-N
XLogP5.52
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 56770452
N-[1-[3-[4-(4-hexoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 134137111
2-(4-chlorophenoxy)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 91634959
N-[1-[3-[4-(4-propan-2-yloxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 134135268
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 7449596
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 92717337
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
2,2-dimethyl-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 7449710
N-[1-[3-[4-(ethylsulfonylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 20972370
N-[(1S)-2-methyl-1-[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 95083510

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The IUPAC name of methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate (CID 155524299) is methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate is COC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1.
What is the InChIKey of methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The InChIKey is QCBWTFXMFGLBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-17(26-25(29)30-2)24-27-23(28-33-24)19-8-10-21(11-9-19)32-22-14-12-20(13-15-22)31-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,29).
What are the key properties of methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate has a molecular weight of 445.48 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 155524299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).