3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

C32H46N2O5 — CID 135540837

IUPAC3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C32H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-37-30(25-36-24-27-17-14-13-15-18-27)26-38-29-21-19-28(20-22-29)31-33-32(35)39-34-31/h13-15,17-22,30H,2-12,16,23-26H2,1H3,(H,33,34,35)
InChIKeyYHFOQUQUEBKFBJ-UHFFFAOYSA-N
MW538.73 g/mol
LogP7.71
Rot. Bonds22

About 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540837) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135540837
Molecular FormulaC32H46N2O5
Molecular Weight538.73 g/mol
Exact Mass538.34
IUPAC Name3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C32H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-37-30(25-36-24-27-17-14-13-15-18-27)26-38-29-21-19-28(20-22-29)31-33-32(35)39-34-31/h13-15,17-22,30H,2-12,16,23-26H2,1H3,(H,33,34,35)
InChIKeyYHFOQUQUEBKFBJ-UHFFFAOYSA-N
XLogP7.71
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{[4-(Tetradecyloxy)phenyl]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135423043
3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540866
3-[4-[3-(4-phenylbutoxy)-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540867
(S)-3-(4-(2-(tetradecyloxy)-3-(trityloxy)propoxy)phenyl)-1,2,4-oxadiazol-5(4H)-one
CID 135540868
3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540870
3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135589918
4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile
CID 135993330
3-(4-methoxyphenyl)-1,2,4-oxadiazol-5(4H)-one
CID 135476829
3-(4-Ethoxyphenyl)-1,2,4-oxadiazol-5-ol
CID 135519502
3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135540816
3-[4-(3-pentoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540836
3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540871

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540837) is 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YHFOQUQUEBKFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-37-30(25-36-24-27-17-14-13-15-18-27)26-38-29-21-19-28(20-22-29)31-33-32(35)39-34-31/h13-15,17-22,30H,2-12,16,23-26H2,1H3,(H,33,34,35).
What are the key properties of 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 538.73 g/mol, XLogP of 7.71, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylmethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).