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

C27H17BrClNO2 — CID 15361255

IUPAC6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(-c3cc4cc(Br)ccc4oc3=O)c2)cc1
InChIInChI=1S/C27H17BrClNO2/c1-16-2-4-17(5-3-16)19-14-24(18-6-9-22(29)10-7-18)30-25(15-19)23-13-20-12-21(28)8-11-26(20)32-27(23)31/h2-15H,1H3
InChIKeyLTBAGZWKDZGNKR-UHFFFAOYSA-N
MW502.80 g/mol
LogP7.91
Rot. Bonds3

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

6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one (PubChem CID 15361255) has the molecular formula C27H17BrClNO2 and a molecular weight of 502.80 g/mol. Its IUPAC name is 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one
PubChem CID15361255
Molecular FormulaC27H17BrClNO2
Molecular Weight502.80 g/mol
Exact Mass501.01
IUPAC Name6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(-c3cc4cc(Br)ccc4oc3=O)c2)cc1
InChIInChI=1S/C27H17BrClNO2/c1-16-2-4-17(5-3-16)19-14-24(18-6-9-22(29)10-7-18)30-25(15-19)23-13-20-12-21(28)8-11-26(20)32-27(23)31/h2-15H,1H3
InChIKeyLTBAGZWKDZGNKR-UHFFFAOYSA-N
XLogP7.91
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 57.91
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-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one (CID 15361255) is 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(-c3cc4cc(Br)ccc4oc3=O)c2)cc1.
What is the InChIKey of 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
The InChIKey is LTBAGZWKDZGNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrClNO2/c1-16-2-4-17(5-3-16)19-14-24(18-6-9-22(29)10-7-18)30-25(15-19)23-13-20-12-21(28)8-11-26(20)32-27(23)31/h2-15H,1H3.
What are the key properties of 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one?
6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one has a molecular weight of 502.80 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[6-(4-chlorophenyl)-4-(4-methylphenyl)-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 15361255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).