2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline

C25H19NO3 — CID 2895452

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline
SMILESC(=Cc1ccc2cccc(OCc3ccccc3)c2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19NO3/c1-2-5-19(6-3-1)16-27-23-8-4-7-20-11-13-21(26-25(20)23)12-9-18-10-14-22-24(15-18)29-17-28-22/h1-15H,16-17H2
InChIKeyXPAKQUHPTQLTQB-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.71
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline (PubChem CID 2895452) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline
PubChem CID2895452
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline
SMILESC(=Cc1ccc2cccc(OCc3ccccc3)c2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19NO3/c1-2-5-19(6-3-1)16-27-23-8-4-7-20-11-13-21(26-25(20)23)12-9-18-10-14-22-24(15-18)29-17-28-22/h1-15H,16-17H2
InChIKeyXPAKQUHPTQLTQB-UHFFFAOYSA-N
XLogP5.71
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline (CID 2895452) is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline is C(=Cc1ccc2cccc(OCc3ccccc3)c2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline?
The InChIKey is XPAKQUHPTQLTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c1-2-5-19(6-3-1)16-27-23-8-4-7-20-11-13-21(26-25(20)23)12-9-18-10-14-22-24(15-18)29-17-28-22/h1-15H,16-17H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline?
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline has a molecular weight of 381.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-8-phenylmethoxyquinoline is sourced from PubChem (CID 2895452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).