5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid

C18H26Cl2N3O8P — CID 70136163

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyPMICWKZSHURUDI-UHFFFAOYSA-N
MW514.30 g/mol
LogP3.01
Rot. Bonds7

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid (PubChem CID 70136163) has the molecular formula C18H26Cl2N3O8P and a molecular weight of 514.30 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid
PubChem CID70136163
Molecular FormulaC18H26Cl2N3O8P
Molecular Weight514.30 g/mol
Exact Mass513.08
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyPMICWKZSHURUDI-UHFFFAOYSA-N
XLogP3.01
TPSA164.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-(phosphonomethylamino)acetic acid?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid (CID 70136163) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid?
The InChIKey is PMICWKZSHURUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid has a molecular weight of 514.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 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-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70136163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).