ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride

C24H21Cl4N2O6P — CID 159760528

IUPACethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride
SMILESCCOC(=O)c1ccc2[nH]ccc(=O)c2c1.CCOC(=O)c1ccc2nccc(Cl)c2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C12H10ClNO2.C12H11NO3.Cl3OP/c1-2-16-12(15)8-3-4-11-9(7-8)10(13)5-6-14-11;1-2-16-12(15)8-3-4-10-9(7-8)11(14)5-6-13-10;1-5(2,3)4/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,13,14);
InChIKeyNEUZEAVDAYNYGD-UHFFFAOYSA-N
MW606.23 g/mol
LogP7.58
Rot. Bonds4

About ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride

ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride (PubChem CID 159760528) has the molecular formula C24H21Cl4N2O6P and a molecular weight of 606.23 g/mol. Its IUPAC name is ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride.

Molecular Properties

Compound Nameethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride
PubChem CID159760528
Molecular FormulaC24H21Cl4N2O6P
Molecular Weight606.23 g/mol
Exact Mass603.99
IUPAC Nameethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride
SMILESCCOC(=O)c1ccc2[nH]ccc(=O)c2c1.CCOC(=O)c1ccc2nccc(Cl)c2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C12H10ClNO2.C12H11NO3.Cl3OP/c1-2-16-12(15)8-3-4-11-9(7-8)10(13)5-6-14-11;1-2-16-12(15)8-3-4-10-9(7-8)11(14)5-6-13-10;1-5(2,3)4/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,13,14);
InChIKeyNEUZEAVDAYNYGD-UHFFFAOYSA-N
XLogP7.58
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.23
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride?
The IUPAC name of ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride (CID 159760528) is ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride.
What is the SMILES notation for ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride?
The canonical SMILES for ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride is CCOC(=O)c1ccc2[nH]ccc(=O)c2c1.CCOC(=O)c1ccc2nccc(Cl)c2c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride?
The InChIKey is NEUZEAVDAYNYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2.C12H11NO3.Cl3OP/c1-2-16-12(15)8-3-4-11-9(7-8)10(13)5-6-14-11;1-2-16-12(15)8-3-4-10-9(7-8)11(14)5-6-13-10;1-5(2,3)4/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,13,14);.
What are the key properties of ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride?
ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride has a molecular weight of 606.23 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloroquinoline-6-carboxylate;ethyl 4-oxo-1H-quinoline-6-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 159760528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).