2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline

C22H14BrNO2 — CID 2465752

IUPAC2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline
SMILESBrc1c(-c2ccc3c(c2)OCO3)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C22H14BrNO2/c23-21-20(14-6-2-1-3-7-14)16-8-4-5-9-17(16)24-22(21)15-10-11-18-19(12-15)26-13-25-18/h1-12H,13H2
InChIKeyABBSCUGKOHTYBN-UHFFFAOYSA-N
MW404.26 g/mol
LogP6.06
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline

2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline (PubChem CID 2465752) has the molecular formula C22H14BrNO2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline
PubChem CID2465752
Molecular FormulaC22H14BrNO2
Molecular Weight404.26 g/mol
Exact Mass403.02
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline
SMILESBrc1c(-c2ccc3c(c2)OCO3)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C22H14BrNO2/c23-21-20(14-6-2-1-3-7-14)16-8-4-5-9-17(16)24-22(21)15-10-11-18-19(12-15)26-13-25-18/h1-12H,13H2
InChIKeyABBSCUGKOHTYBN-UHFFFAOYSA-N
XLogP6.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
4-(1,3-benzodioxol-5-yl)pyrrolo[1,2-a]quinoxaline
CID 155806764
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate
CID 22445853
3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline
CID 71482313
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
6-(trifluoromethyl)-[1,3]dioxolo[4,5-j]phenanthridine
CID 134841525
3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
CID 22503396
6-chloro-[1,3]dioxolo[4,5-j]phenanthridine
CID 11032549

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline (CID 2465752) is 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline is Brc1c(-c2ccc3c(c2)OCO3)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline?
The InChIKey is ABBSCUGKOHTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO2/c23-21-20(14-6-2-1-3-7-14)16-8-4-5-9-17(16)24-22(21)15-10-11-18-19(12-15)26-13-25-18/h1-12H,13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline?
2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline has a molecular weight of 404.26 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline is sourced from PubChem (CID 2465752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).