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

C29H38Cl3N3O5 — CID 70135512

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl
InChIInChI=1S/C15H18Cl2N2O3.C14H20ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3
InChIKeyHAQCEUYZSNKGPI-UHFFFAOYSA-N
MW615.00 g/mol
LogP7.20
Rot. Bonds9

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-(methoxymethyl)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-(methoxymethyl)acetamide (PubChem CID 70135512) has the molecular formula C29H38Cl3N3O5 and a molecular weight of 615.00 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-(methoxymethyl)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-(methoxymethyl)acetamide
PubChem CID70135512
Molecular FormulaC29H38Cl3N3O5
Molecular Weight615.00 g/mol
Exact Mass613.19
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-(methoxymethyl)acetamide
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl
InChIInChI=1S/C15H18Cl2N2O3.C14H20ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3
InChIKeyHAQCEUYZSNKGPI-UHFFFAOYSA-N
XLogP7.20
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(methoxymethyl)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-(methoxymethyl)acetamide (CID 70135512) 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-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)acetamide is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.
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-(methoxymethyl)acetamide?
The InChIKey is HAQCEUYZSNKGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C14H20ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3.
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-(methoxymethyl)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-(methoxymethyl)acetamide has a molecular weight of 615.00 g/mol, XLogP of 7.20, 9 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-(methoxymethyl)acetamide is sourced from PubChem (CID 70135512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).