5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide

C32H44Cl3N3O5 — CID 70135871

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChIInChI=1S/C17H26ClNO2.C15H18Cl2N2O3/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3;1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h7-9H,4-6,10-13H2,1-3H3;6-8H,1-5H3
InChIKeyRJPVRVRTQPGZFS-UHFFFAOYSA-N
MW657.08 g/mol
LogP8.03
Rot. Bonds12

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide (PubChem CID 70135871) has the molecular formula C32H44Cl3N3O5 and a molecular weight of 657.08 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
PubChem CID70135871
Molecular FormulaC32H44Cl3N3O5
Molecular Weight657.08 g/mol
Exact Mass655.23
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChIInChI=1S/C17H26ClNO2.C15H18Cl2N2O3/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3;1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h7-9H,4-6,10-13H2,1-3H3;6-8H,1-5H3
InChIKeyRJPVRVRTQPGZFS-UHFFFAOYSA-N
XLogP8.03
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide (CID 70135871) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide?
The InChIKey is RJPVRVRTQPGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2.C15H18Cl2N2O3/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3;1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h7-9H,4-6,10-13H2,1-3H3;6-8H,1-5H3.
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide has a molecular weight of 657.08 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide is sourced from PubChem (CID 70135871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).