5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate

C27H34Cl2N4O6 — CID 70137038

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNC(=O)C(C)OC(=O)Nc1ccccc1
InChIInChI=1S/C15H18Cl2N2O3.C12H16N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h6-8H,1-5H3;4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyHFZWHYZYVVZVDP-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.98
Rot. Bonds7

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate (PubChem CID 70137038) has the molecular formula C27H34Cl2N4O6 and a molecular weight of 581.50 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
PubChem CID70137038
Molecular FormulaC27H34Cl2N4O6
Molecular Weight581.50 g/mol
Exact Mass580.19
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNC(=O)C(C)OC(=O)Nc1ccccc1
InChIInChI=1S/C15H18Cl2N2O3.C12H16N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h6-8H,1-5H3;4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyHFZWHYZYVVZVDP-UHFFFAOYSA-N
XLogP5.98
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate (CID 70137038) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNC(=O)C(C)OC(=O)Nc1ccccc1.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate?
The InChIKey is HFZWHYZYVVZVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C12H16N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h6-8H,1-5H3;4-9H,3H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate has a molecular weight of 581.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 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;[1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate is sourced from PubChem (CID 70137038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).