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

C27H18BrNO2 — CID 15361252

IUPAC3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C27H18BrNO2/c1-17-6-8-18(9-7-17)21-15-24(19-10-12-22(28)13-11-19)29-25(16-21)23-14-20-4-2-3-5-26(20)31-27(23)30/h2-16H,1H3
InChIKeyLSIWASNIMLITLU-UHFFFAOYSA-N
MW468.35 g/mol
LogP7.26
Rot. Bonds3

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

3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one (PubChem CID 15361252) has the molecular formula C27H18BrNO2 and a molecular weight of 468.35 g/mol. Its IUPAC name is 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one.

Molecular Properties

Compound Name3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one
PubChem CID15361252
Molecular FormulaC27H18BrNO2
Molecular Weight468.35 g/mol
Exact Mass467.05
IUPAC Name3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C27H18BrNO2/c1-17-6-8-18(9-7-17)21-15-24(19-10-12-22(28)13-11-19)29-25(16-21)23-14-20-4-2-3-5-26(20)31-27(23)30/h2-16H,1H3
InChIKeyLSIWASNIMLITLU-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 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
The IUPAC name of 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one (CID 15361252) is 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
The canonical SMILES for 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one is Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3cc4ccccc4oc3=O)c2)cc1.
What is the InChIKey of 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
The InChIKey is LSIWASNIMLITLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrNO2/c1-17-6-8-18(9-7-17)21-15-24(19-10-12-22(28)13-11-19)29-25(16-21)23-14-20-4-2-3-5-26(20)31-27(23)30/h2-16H,1H3.
What are the key properties of 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
3-[6-(4-bromophenyl)-4-(4-methylphenyl)-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 3-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 15361252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).