6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one

C24H17BrN2O2 — CID 53234839

IUPAC6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one
SMILESCc1cccc2c1ncn2Cc1oc2ccc(Br)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C24H17BrN2O2/c1-15-6-5-9-19-23(15)26-14-27(19)13-21-22(16-7-3-2-4-8-16)24(28)18-12-17(25)10-11-20(18)29-21/h2-12,14H,13H2,1H3
InChIKeyZAESDLHDSRHLOH-UHFFFAOYSA-N
MW445.32 g/mol
LogP5.93
Rot. Bonds3

About 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one

6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one (PubChem CID 53234839) has the molecular formula C24H17BrN2O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one.

Molecular Properties

Compound Name6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one
PubChem CID53234839
Molecular FormulaC24H17BrN2O2
Molecular Weight445.32 g/mol
Exact Mass444.05
IUPAC Name6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one
SMILESCc1cccc2c1ncn2Cc1oc2ccc(Br)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C24H17BrN2O2/c1-15-6-5-9-19-23(15)26-14-27(19)13-21-22(16-7-3-2-4-8-16)24(28)18-12-17(25)10-11-20(18)29-21/h2-12,14H,13H2,1H3
InChIKeyZAESDLHDSRHLOH-UHFFFAOYSA-N
XLogP5.93
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one?
The IUPAC name of 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one (CID 53234839) is 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one.
What is the SMILES notation for 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one?
The canonical SMILES for 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one is Cc1cccc2c1ncn2Cc1oc2ccc(Br)cc2c(=O)c1-c1ccccc1.
What is the InChIKey of 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one?
The InChIKey is ZAESDLHDSRHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O2/c1-15-6-5-9-19-23(15)26-14-27(19)13-21-22(16-7-3-2-4-8-16)24(28)18-12-17(25)10-11-20(18)29-21/h2-12,14H,13H2,1H3.
What are the key properties of 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one?
6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one has a molecular weight of 445.32 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one is sourced from PubChem (CID 53234839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).