6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one

C25H19BrN2O2 — CID 171348176

IUPAC6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one
SMILESCc1ccc2c(c1)nc(CCc1coc3ccc(Br)cc3c1=O)n2-c1ccccc1
InChIInChI=1S/C25H19BrN2O2/c1-16-7-10-22-21(13-16)27-24(28(22)19-5-3-2-4-6-19)12-8-17-15-30-23-11-9-18(26)14-20(23)25(17)29/h2-7,9-11,13-15H,8,12H2,1H3
InChIKeyKQQITSXTVXFAJM-UHFFFAOYSA-N
MW459.34 g/mol
LogP5.99
Rot. Bonds4

About 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one

6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one (PubChem CID 171348176) has the molecular formula C25H19BrN2O2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one.

Molecular Properties

Compound Name6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one
PubChem CID171348176
Molecular FormulaC25H19BrN2O2
Molecular Weight459.34 g/mol
Exact Mass458.06
IUPAC Name6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one
SMILESCc1ccc2c(c1)nc(CCc1coc3ccc(Br)cc3c1=O)n2-c1ccccc1
InChIInChI=1S/C25H19BrN2O2/c1-16-7-10-22-21(13-16)27-24(28(22)19-5-3-2-4-6-19)12-8-17-15-30-23-11-9-18(26)14-20(23)25(17)29/h2-7,9-11,13-15H,8,12H2,1H3
InChIKeyKQQITSXTVXFAJM-UHFFFAOYSA-N
XLogP5.99
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one?
The IUPAC name of 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one (CID 171348176) is 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one.
What is the SMILES notation for 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one?
The canonical SMILES for 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one is Cc1ccc2c(c1)nc(CCc1coc3ccc(Br)cc3c1=O)n2-c1ccccc1.
What is the InChIKey of 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one?
The InChIKey is KQQITSXTVXFAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O2/c1-16-7-10-22-21(13-16)27-24(28(22)19-5-3-2-4-6-19)12-8-17-15-30-23-11-9-18(26)14-20(23)25(17)29/h2-7,9-11,13-15H,8,12H2,1H3.
What are the key properties of 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one?
6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one has a molecular weight of 459.34 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]chromen-4-one is sourced from PubChem (CID 171348176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).