2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one

C17H11BrClNO4 — CID 167579260

IUPAC2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one
SMILESCOc1cc(Br)cnc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C17H11BrClNO4/c1-23-15-5-9(18)8-20-12(15)6-14(22)16-7-13(21)10-3-2-4-11(19)17(10)24-16/h2-5,7-8H,6H2,1H3
InChIKeyGYLPQRKBSZCMQS-UHFFFAOYSA-N
MW408.64 g/mol
LogP4.04
Rot. Bonds4

About 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one

2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one (PubChem CID 167579260) has the molecular formula C17H11BrClNO4 and a molecular weight of 408.64 g/mol. Its IUPAC name is 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one
PubChem CID167579260
Molecular FormulaC17H11BrClNO4
Molecular Weight408.64 g/mol
Exact Mass406.96
IUPAC Name2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one
SMILESCOc1cc(Br)cnc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C17H11BrClNO4/c1-23-15-5-9(18)8-20-12(15)6-14(22)16-7-13(21)10-3-2-4-11(19)17(10)24-16/h2-5,7-8H,6H2,1H3
InChIKeyGYLPQRKBSZCMQS-UHFFFAOYSA-N
XLogP4.04
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one (CID 167579260) is 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one is COc1cc(Br)cnc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one?
The InChIKey is GYLPQRKBSZCMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO4/c1-23-15-5-9(18)8-20-12(15)6-14(22)16-7-13(21)10-3-2-4-11(19)17(10)24-16/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one?
2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one has a molecular weight of 408.64 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one is sourced from PubChem (CID 167579260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).