4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile

C22H22BrN3O4 — CID 5328882

IUPAC4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCCOC
InChIInChI=1S/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)
InChIKeyNVHCPPNJEXAXNA-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.66
Rot. Bonds10

About 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile

4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile (PubChem CID 5328882) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
PubChem CID5328882
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCCOC
InChIInChI=1S/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)
InChIKeyNVHCPPNJEXAXNA-UHFFFAOYSA-N
XLogP4.66
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile (CID 5328882) is 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile is COCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCCOC.
What is the InChIKey of 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The InChIKey is NVHCPPNJEXAXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-27-6-8-29-20-11-18-19(12-21(20)30-9-7-28-2)25-14-15(13-24)22(18)26-17-5-3-4-16(23)10-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,26).
What are the key properties of 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile has a molecular weight of 472.34 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5328882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).