(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium

C42H51ClF3N4O15PS — CID 173260788

About (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium (PubChem CID 173260788) has the molecular formula C42H51ClF3N4O15PS and a molecular weight of 1007.37 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium
• PubChem CID: 173260788
• Molecular Formula: C42H51ClF3N4O15PS
• Molecular Weight: 1007.37 g/mol
• Exact Mass: 1006.24
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium
• SMILES: CON(C)C(=O)Nc1ccc(Oc2ccc3c(c2)OC(C)(OC)CC3(C)C)cc1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H28N2O5.C14H7ClF3NO5.C3H8NO5P.C3H9S/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-13H,14H2,1-6H3,(H,23,25);1-6H,(H,20,21);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: QUAFTAZEEGQWAH-UHFFFAOYSA-M
• XLogP: 8.34
• TPSA: 268.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.37
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium (CID 173260788) is (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium is CON(C)C(=O)Nc1ccc(Oc2ccc3c(c2)OC(C)(OC)CC3(C)C)cc1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium?

The InChIKey is QUAFTAZEEGQWAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N2O5.C14H7ClF3NO5.C3H8NO5P.C3H9S/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-13H,14H2,1-6H3,(H,23,25);1-6H,(H,20,21);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;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium has a molecular weight of 1007.37 g/mol, XLogP of 8.34, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium is sourced from PubChem (CID 173260788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).