5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

C29H31Cl2N3O10S — CID 25181539

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18Cl2N2O3.C14H13NO7S/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h6-8H,1-5H3;5-7,13H,2-4H2,1H3
InChIKeySMXIAKXPWURKHB-UHFFFAOYSA-N
MW684.55 g/mol
LogP5.34
Rot. Bonds7

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (PubChem CID 25181539) has the molecular formula C29H31Cl2N3O10S and a molecular weight of 684.55 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
PubChem CID25181539
Molecular FormulaC29H31Cl2N3O10S
Molecular Weight684.55 g/mol
Exact Mass683.11
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18Cl2N2O3.C14H13NO7S/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h6-8H,1-5H3;5-7,13H,2-4H2,1H3
InChIKeySMXIAKXPWURKHB-UHFFFAOYSA-N
XLogP5.34
TPSA185.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (CID 25181539) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
The InChIKey is SMXIAKXPWURKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C14H13NO7S/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h6-8H,1-5H3;5-7,13H,2-4H2,1H3.
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione has a molecular weight of 684.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 12 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-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 25181539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).