1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride

C56H52Cl4F6N3O11P — CID 159031504

About 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride

1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride (PubChem CID 159031504) has the molecular formula C56H52Cl4F6N3O11P and a molecular weight of 1229.82 g/mol. Its IUPAC name is 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride.

Molecular Properties

• Compound Name: 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride
• PubChem CID: 159031504
• Molecular Formula: C56H52Cl4F6N3O11P
• Molecular Weight: 1229.82 g/mol
• Exact Mass: 1227.20
• IUPAC Name: 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride
• SMILES: CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(F)(F)F)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C17H11ClF3NO2.C17H12F3NO3.C13H19NO2.C9H10O3.Cl3OP/c1-23-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)24-17(19,20)21;1-23-13-6-7-14-11(8-13)9-15(21-16(14)22)10-2-4-12(5-3-10)24-17(18,19)20;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4/h2-9H,1H3;2-9H,1H3,(H,21,22);7-9H,5-6H2,1-4H3;3-5H,1-2H3,(H,10,11)
• InChIKey: JUYFOFDGDCKAKH-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 175.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.82
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride?

The IUPAC name of 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride (CID 159031504) is 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride.

What is the SMILES notation for 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride?

The canonical SMILES for 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(F)(F)F)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.O=P(Cl)(Cl)Cl.

What is the InChIKey of 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride?

The InChIKey is JUYFOFDGDCKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO2.C17H12F3NO3.C13H19NO2.C9H10O3.Cl3OP/c1-23-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)24-17(19,20)21;1-23-13-6-7-14-11(8-13)9-15(21-16(14)22)10-2-4-12(5-3-10)24-17(18,19)20;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4/h2-9H,1H3;2-9H,1H3,(H,21,22);7-9H,5-6H2,1-4H3;3-5H,1-2H3,(H,10,11);.

What are the key properties of 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride?

1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride has a molecular weight of 1229.82 g/mol, XLogP of 16.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride is sourced from PubChem (CID 159031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).