(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium

C46H61Cl5F3N6O12PS — CID 173260262

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2F3N3O3.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P.C3H9S/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h5-6,10,14H,3-4H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyJEWZEEQCZJNPPB-UHFFFAOYSA-M
MW1187.32 g/mol
LogP7.63
Rot. Bonds17

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium (PubChem CID 173260262) has the molecular formula C46H61Cl5F3N6O12PS and a molecular weight of 1187.32 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium
PubChem CID173260262
Molecular FormulaC46H61Cl5F3N6O12PS
Molecular Weight1187.32 g/mol
Exact Mass1184.22
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2F3N3O3.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P.C3H9S/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h5-6,10,14H,3-4H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyJEWZEEQCZJNPPB-UHFFFAOYSA-M
XLogP7.63
TPSA234.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.32
LogP ≤ 57.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium (CID 173260262) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
The InChIKey is JEWZEEQCZJNPPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14Cl2F3N3O3.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P.C3H9S/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h5-6,10,14H,3-4H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1.
What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium has a molecular weight of 1187.32 g/mol, XLogP of 7.63, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium is sourced from PubChem (CID 173260262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).