5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid

C32H46Cl3N4O10P — CID 70136430

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C14H20ClNO2.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;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyLAHMFHJFKYZZEP-UHFFFAOYSA-N
MW784.07 g/mol
LogP6.14
Rot. Bonds13

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid (PubChem CID 70136430) has the molecular formula C32H46Cl3N4O10P and a molecular weight of 784.07 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-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid
PubChem CID70136430
Molecular FormulaC32H46Cl3N4O10P
Molecular Weight784.07 g/mol
Exact Mass782.20
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C14H20ClNO2.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;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyLAHMFHJFKYZZEP-UHFFFAOYSA-N
XLogP6.14
TPSA193.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.07
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': '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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid (CID 70136430) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid?
The InChIKey is LAHMFHJFKYZZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C14H20ClNO2.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;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;6-8H,4-5,9-10H2,1-3H3;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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid has a molecular weight of 784.07 g/mol, XLogP of 6.14, 13 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-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70136430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).