2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one

C21H16BrNO5 — CID 162664371

IUPAC2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
SMILESCOc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(Br)c3)oc12
InChIInChI=1S/C21H16BrNO5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3
InChIKeyIROARLRLUGTNMH-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.80
Rot. Bonds4

About 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one

2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one (PubChem CID 162664371) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one.

Molecular Properties

Compound Name2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
PubChem CID162664371
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
SMILESCOc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(Br)c3)oc12
InChIInChI=1S/C21H16BrNO5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3
InChIKeyIROARLRLUGTNMH-UHFFFAOYSA-N
XLogP4.80
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one?
The IUPAC name of 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one (CID 162664371) is 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one.
What is the SMILES notation for 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one?
The canonical SMILES for 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one is COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(Br)c3)oc12.
What is the InChIKey of 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one?
The InChIKey is IROARLRLUGTNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3.
What are the key properties of 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one?
2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one has a molecular weight of 442.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one is sourced from PubChem (CID 162664371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).