2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one

C23H17Br2NO4 — CID 132573210

IUPAC2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one
SMILESO=c1c(Cc2cccnc2Br)c(-c2ccccc2Br)oc2cc(OCCO)ccc12
InChIInChI=1S/C23H17Br2NO4/c24-19-6-2-1-5-16(19)22-18(12-14-4-3-9-26-23(14)25)21(28)17-8-7-15(29-11-10-27)13-20(17)30-22/h1-9,13,27H,10-12H2
InChIKeyVIEKBVZFFUZIKI-UHFFFAOYSA-N
MW531.20 g/mol
LogP5.34
Rot. Bonds6

About 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one

2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one (PubChem CID 132573210) has the molecular formula C23H17Br2NO4 and a molecular weight of 531.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one
PubChem CID132573210
Molecular FormulaC23H17Br2NO4
Molecular Weight531.20 g/mol
Exact Mass528.95
IUPAC Name2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one
SMILESO=c1c(Cc2cccnc2Br)c(-c2ccccc2Br)oc2cc(OCCO)ccc12
InChIInChI=1S/C23H17Br2NO4/c24-19-6-2-1-5-16(19)22-18(12-14-4-3-9-26-23(14)25)21(28)17-8-7-15(29-11-10-27)13-20(17)30-22/h1-9,13,27H,10-12H2
InChIKeyVIEKBVZFFUZIKI-UHFFFAOYSA-N
XLogP5.34
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one?
The IUPAC name of 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one (CID 132573210) is 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one.
What is the SMILES notation for 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one?
The canonical SMILES for 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one is O=c1c(Cc2cccnc2Br)c(-c2ccccc2Br)oc2cc(OCCO)ccc12.
What is the InChIKey of 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one?
The InChIKey is VIEKBVZFFUZIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2NO4/c24-19-6-2-1-5-16(19)22-18(12-14-4-3-9-26-23(14)25)21(28)17-8-7-15(29-11-10-27)13-20(17)30-22/h1-9,13,27H,10-12H2.
What are the key properties of 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one?
2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one has a molecular weight of 531.20 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-[(2-bromo-3-pyridinyl)methyl]-7-(2-hydroxyethoxy)chromen-4-one is sourced from PubChem (CID 132573210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).