1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone

C27H27NO3 — CID 23990794

IUPAC1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2cc(-c3ccc4c(c3)OCO4)ccc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C27H27NO3/c1-18(29)28-23-14-19(20-11-13-24-25(15-20)31-17-30-24)10-12-22(23)27(4,16-26(28,2)3)21-8-6-5-7-9-21/h5-15H,16-17H2,1-4H3
InChIKeyZBDZLAOICSJSIN-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.92
Rot. Bonds2

About 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone

1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone (PubChem CID 23990794) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
PubChem CID23990794
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2cc(-c3ccc4c(c3)OCO4)ccc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C27H27NO3/c1-18(29)28-23-14-19(20-11-13-24-25(15-20)31-17-30-24)10-12-22(23)27(4,16-26(28,2)3)21-8-6-5-7-9-21/h5-15H,16-17H2,1-4H3
InChIKeyZBDZLAOICSJSIN-UHFFFAOYSA-N
XLogP5.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone (CID 23990794) is 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone is CC(=O)N1c2cc(-c3ccc4c(c3)OCO4)ccc2C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
The InChIKey is ZBDZLAOICSJSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-18(29)28-23-14-19(20-11-13-24-25(15-20)31-17-30-24)10-12-22(23)27(4,16-26(28,2)3)21-8-6-5-7-9-21/h5-15H,16-17H2,1-4H3.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 23990794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).