1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one

C29H30N2O5 — CID 42639085

IUPAC1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one
SMILESO=C(CCCCCOc1ccc(OCc2ccccc2)cc1)c1nnc(COCc2ccccc2)o1
InChIInChI=1S/C29H30N2O5/c32-27(29-31-30-28(36-29)22-33-20-23-10-4-1-5-11-23)14-8-3-9-19-34-25-15-17-26(18-16-25)35-21-24-12-6-2-7-13-24/h1-2,4-7,10-13,15-18H,3,8-9,14,19-22H2
InChIKeyITSWZKABRQPQGL-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.19
Rot. Bonds15

About 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one

1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one (PubChem CID 42639085) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one.

Molecular Properties

Compound Name1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one
PubChem CID42639085
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one
SMILESO=C(CCCCCOc1ccc(OCc2ccccc2)cc1)c1nnc(COCc2ccccc2)o1
InChIInChI=1S/C29H30N2O5/c32-27(29-31-30-28(36-29)22-33-20-23-10-4-1-5-11-23)14-8-3-9-19-34-25-15-17-26(18-16-25)35-21-24-12-6-2-7-13-24/h1-2,4-7,10-13,15-18H,3,8-9,14,19-22H2
InChIKeyITSWZKABRQPQGL-UHFFFAOYSA-N
XLogP6.19
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one?
The IUPAC name of 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one (CID 42639085) is 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one.
What is the SMILES notation for 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one?
The canonical SMILES for 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one is O=C(CCCCCOc1ccc(OCc2ccccc2)cc1)c1nnc(COCc2ccccc2)o1.
What is the InChIKey of 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one?
The InChIKey is ITSWZKABRQPQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c32-27(29-31-30-28(36-29)22-33-20-23-10-4-1-5-11-23)14-8-3-9-19-34-25-15-17-26(18-16-25)35-21-24-12-6-2-7-13-24/h1-2,4-7,10-13,15-18H,3,8-9,14,19-22H2.
What are the key properties of 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one?
1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one has a molecular weight of 486.57 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-(4-phenylmethoxyphenoxy)hexan-1-one is sourced from PubChem (CID 42639085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).