3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline

C28H17NO3 — CID 7034963

IUPAC3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline
SMILESc1ccc2oc(-c3cc(-c4ccc5c(c4)OCO5)nc4ccc5ccccc5c34)cc2c1
InChIInChI=1S/C28H17NO3/c1-3-7-20-17(5-1)9-11-22-28(20)21(26-14-19-6-2-4-8-24(19)32-26)15-23(29-22)18-10-12-25-27(13-18)31-16-30-25/h1-15H,16H2
InChIKeyIMZJRCHMKSOGDH-UHFFFAOYSA-N
MW415.45 g/mol
LogP7.20
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline

3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline (PubChem CID 7034963) has the molecular formula C28H17NO3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline
PubChem CID7034963
Molecular FormulaC28H17NO3
Molecular Weight415.45 g/mol
Exact Mass415.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline
SMILESc1ccc2oc(-c3cc(-c4ccc5c(c4)OCO5)nc4ccc5ccccc5c34)cc2c1
InChIInChI=1S/C28H17NO3/c1-3-7-20-17(5-1)9-11-22-28(20)21(26-14-19-6-2-4-8-24(19)32-26)15-23(29-22)18-10-12-25-27(13-18)31-16-30-25/h1-15H,16H2
InChIKeyIMZJRCHMKSOGDH-UHFFFAOYSA-N
XLogP7.20
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline (CID 7034963) is 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline is c1ccc2oc(-c3cc(-c4ccc5c(c4)OCO5)nc4ccc5ccccc5c34)cc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline?
The InChIKey is IMZJRCHMKSOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO3/c1-3-7-20-17(5-1)9-11-22-28(20)21(26-14-19-6-2-4-8-24(19)32-26)15-23(29-22)18-10-12-25-27(13-18)31-16-30-25/h1-15H,16H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline?
3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline has a molecular weight of 415.45 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(1-benzofuran-2-yl)benzo[f]quinoline is sourced from PubChem (CID 7034963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).