4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile

C20H17Cl2N3O3 — CID 5330111

IUPAC4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIInChI=1S/C20H17Cl2N3O3/c1-26-5-6-28-19-9-17-14(8-18(19)27-2)20(12(10-23)11-24-17)25-16-4-3-13(21)7-15(16)22/h3-4,7-9,11H,5-6H2,1-2H3,(H,24,25)
InChIKeyJAFCVKPQAMVADP-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.19
Rot. Bonds7

About 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile

4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile (PubChem CID 5330111) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
PubChem CID5330111
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIInChI=1S/C20H17Cl2N3O3/c1-26-5-6-28-19-9-17-14(8-18(19)27-2)20(12(10-23)11-24-17)25-16-4-3-13(21)7-15(16)22/h3-4,7-9,11H,5-6H2,1-2H3,(H,24,25)
InChIKeyJAFCVKPQAMVADP-UHFFFAOYSA-N
XLogP5.19
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile (CID 5330111) is 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile is COCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC.
What is the InChIKey of 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
The InChIKey is JAFCVKPQAMVADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-26-5-6-28-19-9-17-14(8-18(19)27-2)20(12(10-23)11-24-17)25-16-4-3-13(21)7-15(16)22/h3-4,7-9,11H,5-6H2,1-2H3,(H,24,25).
What are the key properties of 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile has a molecular weight of 418.28 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5330111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).