6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one

C21H11BrClNO4 — CID 71816513

IUPAC6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one
SMILESO=C(c1ccc(-c2cc3cc(Br)ccc3oc2=O)nc1)c1cc(Cl)ccc1O
InChIInChI=1S/C21H11BrClNO4/c22-13-2-6-19-12(7-13)8-15(21(27)28-19)17-4-1-11(10-24-17)20(26)16-9-14(23)3-5-18(16)25/h1-10,25H
InChIKeyDATDTFJBCJABES-UHFFFAOYSA-N
MW456.68 g/mol
LogP5.21
Rot. Bonds3

About 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one

6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one (PubChem CID 71816513) has the molecular formula C21H11BrClNO4 and a molecular weight of 456.68 g/mol. Its IUPAC name is 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one
PubChem CID71816513
Molecular FormulaC21H11BrClNO4
Molecular Weight456.68 g/mol
Exact Mass454.96
IUPAC Name6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one
SMILESO=C(c1ccc(-c2cc3cc(Br)ccc3oc2=O)nc1)c1cc(Cl)ccc1O
InChIInChI=1S/C21H11BrClNO4/c22-13-2-6-19-12(7-13)8-15(21(27)28-19)17-4-1-11(10-24-17)20(26)16-9-14(23)3-5-18(16)25/h1-10,25H
InChIKeyDATDTFJBCJABES-UHFFFAOYSA-N
XLogP5.21
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one (CID 71816513) is 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one is O=C(c1ccc(-c2cc3cc(Br)ccc3oc2=O)nc1)c1cc(Cl)ccc1O.
What is the InChIKey of 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one?
The InChIKey is DATDTFJBCJABES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClNO4/c22-13-2-6-19-12(7-13)8-15(21(27)28-19)17-4-1-11(10-24-17)20(26)16-9-14(23)3-5-18(16)25/h1-10,25H.
What are the key properties of 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one?
6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one has a molecular weight of 456.68 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 71816513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).