5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid

C30H40Cl3N4O10P — CID 70135815

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)CON(Cc2ccccc2Cl)C1=O.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C12H14ClNO2.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;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;3-6H,7-8H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyVMCJBOGBLATIBL-UHFFFAOYSA-N
MW754.00 g/mol
LogP5.65
Rot. Bonds9

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid (PubChem CID 70135815) has the molecular formula C30H40Cl3N4O10P and a molecular weight of 754.00 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid
PubChem CID70135815
Molecular FormulaC30H40Cl3N4O10P
Molecular Weight754.00 g/mol
Exact Mass752.15
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)CON(Cc2ccccc2Cl)C1=O.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C12H14ClNO2.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;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;3-6H,7-8H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyVMCJBOGBLATIBL-UHFFFAOYSA-N
XLogP5.65
TPSA193.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.00
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid (CID 70135815) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)CON(Cc2ccccc2Cl)C1=O.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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid?
The InChIKey is VMCJBOGBLATIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C12H14ClNO2.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;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;3-6H,7-8H2,1-2H3;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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid has a molecular weight of 754.00 g/mol, XLogP of 5.65, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).