acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride

C43H45Cl6N4O14P — CID 158324414

IUPACacetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride
SMILESCC(=O)O.CC(=O)ON.CCOC(=O)c1c(Cl)c2cc(C)ccc2[nH]c1=O.CCOC(=O)c1c(Cl)nc2ccc(C)cc2c1Cl.CCOC(=O)c1c(O)c2cc(C)ccc2[nH]c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C13H11Cl2NO2.C13H12ClNO3.C13H13NO4.C2H5NO2.C2H4O2.Cl3OP/c1-3-18-13(17)10-11(14)8-6-7(2)4-5-9(8)16-12(10)15;1-3-18-13(17)10-11(14)8-6-7(2)4-5-9(8)15-12(10)16;1-3-18-13(17)10-11(15)8-6-7(2)4-5-9(8)14-12(10)16;1-2(4)5-3;1-2(3)4;1-5(2,3)4/h4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,15,16);4-6H,3H2,1-2H3,(H2,14,15,16);3H2,1H3;1H3,(H,3,4);
InChIKeyMTGKJYLUTGHQNI-UHFFFAOYSA-N
MW1085.54 g/mol
LogP10.74
Rot. Bonds6

About acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride

acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride (PubChem CID 158324414) has the molecular formula C43H45Cl6N4O14P and a molecular weight of 1085.54 g/mol. Its IUPAC name is acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride.

Molecular Properties

Compound Nameacetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride
PubChem CID158324414
Molecular FormulaC43H45Cl6N4O14P
Molecular Weight1085.54 g/mol
Exact Mass1082.08
IUPAC Nameacetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride
SMILESCC(=O)O.CC(=O)ON.CCOC(=O)c1c(Cl)c2cc(C)ccc2[nH]c1=O.CCOC(=O)c1c(Cl)nc2ccc(C)cc2c1Cl.CCOC(=O)c1c(O)c2cc(C)ccc2[nH]c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C13H11Cl2NO2.C13H12ClNO3.C13H13NO4.C2H5NO2.C2H4O2.Cl3OP/c1-3-18-13(17)10-11(14)8-6-7(2)4-5-9(8)16-12(10)15;1-3-18-13(17)10-11(14)8-6-7(2)4-5-9(8)15-12(10)16;1-3-18-13(17)10-11(15)8-6-7(2)4-5-9(8)14-12(10)16;1-2(4)5-3;1-2(3)4;1-5(2,3)4/h4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,15,16);4-6H,3H2,1-2H3,(H2,14,15,16);3H2,1H3;1H3,(H,3,4);
InChIKeyMTGKJYLUTGHQNI-UHFFFAOYSA-N
XLogP10.74
TPSA284.43 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.54
LogP ≤ 510.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride?
The IUPAC name of acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride (CID 158324414) is acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride.
What is the SMILES notation for acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride?
The canonical SMILES for acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride is CC(=O)O.CC(=O)ON.CCOC(=O)c1c(Cl)c2cc(C)ccc2[nH]c1=O.CCOC(=O)c1c(Cl)nc2ccc(C)cc2c1Cl.CCOC(=O)c1c(O)c2cc(C)ccc2[nH]c1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride?
The InChIKey is MTGKJYLUTGHQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2.C13H12ClNO3.C13H13NO4.C2H5NO2.C2H4O2.Cl3OP/c1-3-18-13(17)10-11(14)8-6-7(2)4-5-9(8)16-12(10)15;1-3-18-13(17)10-11(14)8-6-7(2)4-5-9(8)15-12(10)16;1-3-18-13(17)10-11(15)8-6-7(2)4-5-9(8)14-12(10)16;1-2(4)5-3;1-2(3)4;1-5(2,3)4/h4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,15,16);4-6H,3H2,1-2H3,(H2,14,15,16);3H2,1H3;1H3,(H,3,4);.
What are the key properties of acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride?
acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride has a molecular weight of 1085.54 g/mol, XLogP of 10.74, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;amino acetate;ethyl 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylate;ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate;ethyl 4-hydroxy-6-methyl-2-oxo-1H-quinoline-3-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 158324414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).