methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)

C33H26Cl4N3O8PV3 — CID 161288200

IUPACmethyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)
SMILESCOC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2ncccc2c1.O=P(Cl)(Cl)Cl.[V].[V].[V]
InChIInChI=1S/C11H8ClNO2.C11H9NO3.C11H9NO2.Cl3OP.3V/c1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-5(2,3)4;;;/h2-6H,1H3;2-7H,1H3;2-7H,1H3;;;;
InChIKeyVFZPUTZPZJAMCW-UHFFFAOYSA-N
MW918.20 g/mol
LogP8.76
Rot. Bonds3

About methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)

methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium) (PubChem CID 161288200) has the molecular formula C33H26Cl4N3O8PV3 and a molecular weight of 918.20 g/mol. Its IUPAC name is methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium).

Molecular Properties

Compound Namemethyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)
PubChem CID161288200
Molecular FormulaC33H26Cl4N3O8PV3
Molecular Weight918.20 g/mol
Exact Mass915.85
IUPAC Namemethyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)
SMILESCOC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2ncccc2c1.O=P(Cl)(Cl)Cl.[V].[V].[V]
InChIInChI=1S/C11H8ClNO2.C11H9NO3.C11H9NO2.Cl3OP.3V/c1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-5(2,3)4;;;/h2-6H,1H3;2-7H,1H3;2-7H,1H3;;;;
InChIKeyVFZPUTZPZJAMCW-UHFFFAOYSA-N
XLogP8.76
TPSA148.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.20
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-5-pyridin-3-yl-3,4-dihydro-2H-benzo[h][1,6]naphthyridine-9-carboxylate
CID 76314491
Methyl 4-chloroquinoline-6-carboxylate
CID 58441390
methyl 1-(quinolin-8-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 71879521
Methyl 3-chloro-4-(2,4-difluorophenyl)quinoline-6-carboxylate
CID 67773515
Methyl 4-(2-chloro-6-fluorophenyl)quinoline-6-carboxylate
CID 67960959
Methyl 4-(4-chloro-2-fluorophenyl)quinoline-6-carboxylate
CID 67960966
Methyl 4-(2-chloro-4-fluorophenyl)quinoline-6-carboxylate
CID 67960967
Methyl 4-(3-chloro-2-fluorophenyl)quinoline-6-carboxylate
CID 67960984
Methyl 4-(5-chloro-2-fluorophenyl)quinoline-6-carboxylate
CID 67960985
Methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate
CID 67961027
Methyl 4-(2-chloro-6-fluorophenyl)-8-methylquinoline-6-carboxylate
CID 67961028
Methyl 4-(4-chloro-2-fluorophenyl)-3-methylquinoline-6-carboxylate
CID 67961047

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)?
The IUPAC name of methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium) (CID 161288200) is methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium).
What is the SMILES notation for methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)?
The canonical SMILES for methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium) is COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2ncccc2c1.O=P(Cl)(Cl)Cl.[V].[V].[V].
What is the InChIKey of methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)?
The InChIKey is VFZPUTZPZJAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2.C11H9NO3.C11H9NO2.Cl3OP.3V/c1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-5(2,3)4;;;/h2-6H,1H3;2-7H,1H3;2-7H,1H3;;;;.
What are the key properties of methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium)?
methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium) has a molecular weight of 918.20 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl quinoline-6-carboxylate;phosphoryl trichloride;tris(vanadium) is sourced from PubChem (CID 161288200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).