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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide

C37H49Cl5N4O6 — CID 70135318

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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl
InChIInChI=1S/C15H18Cl2N2O3.C14H20ClNO2.C8H11Cl2NO/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;1-3-5-11(6-4-2)8(12)7(9)10/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2
InChIKeyMHGJQLJLSHSIBC-UHFFFAOYSA-N
MW823.09 g/mol
LogP9.19
Rot. Bonds14

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;2,2-dichloro-N,N-bis(prop-2-enyl)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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide (PubChem CID 70135318) has the molecular formula C37H49Cl5N4O6 and a molecular weight of 823.09 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;2,2-dichloro-N,N-bis(prop-2-enyl)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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
PubChem CID70135318
Molecular FormulaC37H49Cl5N4O6
Molecular Weight823.09 g/mol
Exact Mass820.21
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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl
InChIInChI=1S/C15H18Cl2N2O3.C14H20ClNO2.C8H11Cl2NO/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;1-3-5-11(6-4-2)8(12)7(9)10/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2
InChIKeyMHGJQLJLSHSIBC-UHFFFAOYSA-N
XLogP9.19
TPSA107.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.09
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;2,2-dichloro-N,N-bis(prop-2-enyl)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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide (CID 70135318) 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;2,2-dichloro-N,N-bis(prop-2-enyl)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;2,2-dichloro-N,N-bis(prop-2-enyl)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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)C(Cl)Cl.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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is MHGJQLJLSHSIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C14H20ClNO2.C8H11Cl2NO/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;1-3-5-11(6-4-2)8(12)7(9)10/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2.
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;2,2-dichloro-N,N-bis(prop-2-enyl)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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 823.09 g/mol, XLogP of 9.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 70135318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).