N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride

C41H35Cl4F2N4O6P — CID 161348374

IUPACN,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride
SMILESCN(C)c1ccccc1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccc(F)cc1)N2.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C17H14FNO3.C16H10ClFN2O2.C8H11N.Cl3OP/c1-22-17(21)11-4-7-14-12(8-11)9-15(20)16(19-14)10-2-5-13(18)6-3-10;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h2-8,16,19H,9H2,1H3;2-8H,1H3;3-7H,1-2H3;
InChIKeyVNPKJMQPUGJYEH-UHFFFAOYSA-N
MW890.53 g/mol
LogP11.33
Rot. Bonds5

About N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride

N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride (PubChem CID 161348374) has the molecular formula C41H35Cl4F2N4O6P and a molecular weight of 890.53 g/mol. Its IUPAC name is N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride.

Molecular Properties

Compound NameN,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride
PubChem CID161348374
Molecular FormulaC41H35Cl4F2N4O6P
Molecular Weight890.53 g/mol
Exact Mass888.10
IUPAC NameN,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride
SMILESCN(C)c1ccccc1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccc(F)cc1)N2.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C17H14FNO3.C16H10ClFN2O2.C8H11N.Cl3OP/c1-22-17(21)11-4-7-14-12(8-11)9-15(20)16(19-14)10-2-5-13(18)6-3-10;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h2-8,16,19H,9H2,1H3;2-8H,1H3;3-7H,1-2H3;
InChIKeyVNPKJMQPUGJYEH-UHFFFAOYSA-N
XLogP11.33
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.53
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride?
The IUPAC name of N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride (CID 161348374) is N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride.
What is the SMILES notation for N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride?
The canonical SMILES for N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride is CN(C)c1ccccc1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccc(F)cc1)N2.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride?
The InChIKey is VNPKJMQPUGJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3.C16H10ClFN2O2.C8H11N.Cl3OP/c1-22-17(21)11-4-7-14-12(8-11)9-15(20)16(19-14)10-2-5-13(18)6-3-10;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h2-8,16,19H,9H2,1H3;2-8H,1H3;3-7H,1-2H3;.
What are the key properties of N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride?
N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride has a molecular weight of 890.53 g/mol, XLogP of 11.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylaniline;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 161348374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).