7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile

C28H21N3O3 — CID 10225656

IUPAC7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc2cc3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3cc2cc1OC
InChIInChI=1S/C28H21N3O3/c1-32-26-14-18-12-24-25(13-19(18)15-27(26)33-2)30-17-20(16-29)28(24)31-21-8-10-23(11-9-21)34-22-6-4-3-5-7-22/h3-15,17H,1-2H3,(H,30,31)
InChIKeyQJFYWTBNOOLBJP-UHFFFAOYSA-N
MW447.49 g/mol
LogP6.81
Rot. Bonds6

About 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile

7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile (PubChem CID 10225656) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile
PubChem CID10225656
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc2cc3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3cc2cc1OC
InChIInChI=1S/C28H21N3O3/c1-32-26-14-18-12-24-25(13-19(18)15-27(26)33-2)30-17-20(16-29)28(24)31-21-8-10-23(11-9-21)34-22-6-4-3-5-7-22/h3-15,17H,1-2H3,(H,30,31)
InChIKeyQJFYWTBNOOLBJP-UHFFFAOYSA-N
XLogP6.81
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile (CID 10225656) is 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile is COc1cc2cc3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3cc2cc1OC.
What is the InChIKey of 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile?
The InChIKey is QJFYWTBNOOLBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c1-32-26-14-18-12-24-25(13-19(18)15-27(26)33-2)30-17-20(16-29)28(24)31-21-8-10-23(11-9-21)34-22-6-4-3-5-7-22/h3-15,17H,1-2H3,(H,30,31).
What are the key properties of 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile?
7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile has a molecular weight of 447.49 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4-(4-phenoxyanilino)benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 10225656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).