5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium

C46H63Cl5N5O13PS — CID 173262184

IUPAC5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
SMILESC#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2N2O3.C14H20ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,7-8H,6H2,2-4H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeySDZZHWNNBHTEOL-UHFFFAOYSA-M
MW1134.34 g/mol
LogP7.94
Rot. Bonds15

About 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium

5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium (PubChem CID 173262184) has the molecular formula C46H63Cl5N5O13PS and a molecular weight of 1134.34 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
PubChem CID173262184
Molecular FormulaC46H63Cl5N5O13PS
Molecular Weight1134.34 g/mol
Exact Mass1131.23
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
SMILESC#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2N2O3.C14H20ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,7-8H,6H2,2-4H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeySDZZHWNNBHTEOL-UHFFFAOYSA-M
XLogP7.94
TPSA239.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.34
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_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-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium (CID 173262184) is 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium is C#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
The InChIKey is SDZZHWNNBHTEOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14Cl2N2O3.C14H20ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,7-8H,6H2,2-4H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1.
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium has a molecular weight of 1134.34 g/mol, XLogP of 7.94, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium is sourced from PubChem (CID 173262184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).