1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone

C27H27NO3 — CID 3710122

IUPAC1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO3/c1-18-10-12-22-21(14-18)27(4,20-8-6-5-7-9-20)16-26(2,3)28(22)25(29)19-11-13-23-24(15-19)31-17-30-23/h5-15H,16-17H2,1-4H3
InChIKeyKLPBMWNKFVUSRG-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.86
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone

1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone (PubChem CID 3710122) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone
PubChem CID3710122
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO3/c1-18-10-12-22-21(14-18)27(4,20-8-6-5-7-9-20)16-26(2,3)28(22)25(29)19-11-13-23-24(15-19)31-17-30-23/h5-15H,16-17H2,1-4H3
InChIKeyKLPBMWNKFVUSRG-UHFFFAOYSA-N
XLogP5.86
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 ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
CID 23990794
(7-amino-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)-(4-methylphenyl)methanone
CID 3742453
(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 2307898
2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2866010
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
ethyl 2-oxo-2-[(4S)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]acetate
CID 7298133
1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
CID 3850023
1,3-benzodioxol-5-yl-(4-hydroxy-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110636223
2-morpholin-4-yl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
CID 2864971
N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
CID 7313086
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone (CID 3710122) is 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone is Cc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone?
The InChIKey is KLPBMWNKFVUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-18-10-12-22-21(14-18)27(4,20-8-6-5-7-9-20)16-26(2,3)28(22)25(29)19-11-13-23-24(15-19)31-17-30-23/h5-15H,16-17H2,1-4H3.
What are the key properties of 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone?
1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone has a molecular weight of 413.52 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone is sourced from PubChem (CID 3710122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).