2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium

C50H66Cl4FN4O13PS — CID 173262936

IUPAC2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
SMILESC#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C18H15ClFNO3.C15H22ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;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/h1,8-10H,4-7H2,2H3;6-8,12H,5,9-10H2,1-4H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyIJXJYWINCOXFCZ-UHFFFAOYSA-M
MW1154.94 g/mol
LogP8.16
Rot. Bonds15

About 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium

2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium (PubChem CID 173262936) has the molecular formula C50H66Cl4FN4O13PS and a molecular weight of 1154.94 g/mol. Its IUPAC name is 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium.

Molecular Properties

Compound Name2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
PubChem CID173262936
Molecular FormulaC50H66Cl4FN4O13PS
Molecular Weight1154.94 g/mol
Exact Mass1152.28
IUPAC Name2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
SMILESC#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C18H15ClFNO3.C15H22ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;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/h1,8-10H,4-7H2,2H3;6-8,12H,5,9-10H2,1-4H3;3-5,8-9H,6H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyIJXJYWINCOXFCZ-UHFFFAOYSA-M
XLogP8.16
TPSA228.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.94
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
The IUPAC name of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium (CID 173262936) is 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)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 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
The canonical SMILES for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium is C#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
The InChIKey is IJXJYWINCOXFCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15ClFNO3.C15H22ClNO2.C11H13Cl2NO3.C3H8NO5P.C3H9S/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;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/h1,8-10H,4-7H2,2H3;6-8,12H,5,9-10H2,1-4H3;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 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium?
2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium has a molecular weight of 1154.94 g/mol, XLogP of 8.16, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium is sourced from PubChem (CID 173262936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).