6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one

C27H18BrNO2 — CID 15361254

IUPAC6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4cc(Br)ccc4oc3=O)c2)cc1
InChIInChI=1S/C27H18BrNO2/c1-17-7-9-18(10-8-17)20-15-24(19-5-3-2-4-6-19)29-25(16-20)23-14-21-13-22(28)11-12-26(21)31-27(23)30/h2-16H,1H3
InChIKeyHVMVUNYUZDRPEI-UHFFFAOYSA-N
MW468.35 g/mol
LogP7.26
Rot. Bonds3

About 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one

6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one (PubChem CID 15361254) has the molecular formula C27H18BrNO2 and a molecular weight of 468.35 g/mol. Its IUPAC name is 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one
PubChem CID15361254
Molecular FormulaC27H18BrNO2
Molecular Weight468.35 g/mol
Exact Mass467.05
IUPAC Name6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4cc(Br)ccc4oc3=O)c2)cc1
InChIInChI=1S/C27H18BrNO2/c1-17-7-9-18(10-8-17)20-15-24(19-5-3-2-4-6-19)29-25(16-20)23-14-21-13-22(28)11-12-26(21)31-27(23)30/h2-16H,1H3
InChIKeyHVMVUNYUZDRPEI-UHFFFAOYSA-N
XLogP7.26
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one (CID 15361254) is 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one is Cc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4cc(Br)ccc4oc3=O)c2)cc1.
What is the InChIKey of 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one?
The InChIKey is HVMVUNYUZDRPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrNO2/c1-17-7-9-18(10-8-17)20-15-24(19-5-3-2-4-6-19)29-25(16-20)23-14-21-13-22(28)11-12-26(21)31-27(23)30/h2-16H,1H3.
What are the key properties of 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one?
6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one has a molecular weight of 468.35 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 15361254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).