3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde

C16H8BrClO4 — CID 58732641

IUPAC3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde
SMILESO=Cc1c(O)c(Cl)cc2c(=O)c(-c3ccc(Br)cc3)coc12
InChIInChI=1S/C16H8BrClO4/c17-9-3-1-8(2-4-9)12-7-22-16-10(14(12)20)5-13(18)15(21)11(16)6-19/h1-7,21H
InChIKeyFGSUVLQGYZEZPR-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.39
Rot. Bonds2

About 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde

3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde (PubChem CID 58732641) has the molecular formula C16H8BrClO4 and a molecular weight of 379.59 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde
PubChem CID58732641
Molecular FormulaC16H8BrClO4
Molecular Weight379.59 g/mol
Exact Mass377.93
IUPAC Name3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde
SMILESO=Cc1c(O)c(Cl)cc2c(=O)c(-c3ccc(Br)cc3)coc12
InChIInChI=1S/C16H8BrClO4/c17-9-3-1-8(2-4-9)12-7-22-16-10(14(12)20)5-13(18)15(21)11(16)6-19/h1-7,21H
InChIKeyFGSUVLQGYZEZPR-UHFFFAOYSA-N
XLogP4.39
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde?
The IUPAC name of 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde (CID 58732641) is 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde?
The canonical SMILES for 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde is O=Cc1c(O)c(Cl)cc2c(=O)c(-c3ccc(Br)cc3)coc12.
What is the InChIKey of 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde?
The InChIKey is FGSUVLQGYZEZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClO4/c17-9-3-1-8(2-4-9)12-7-22-16-10(14(12)20)5-13(18)15(21)11(16)6-19/h1-7,21H.
What are the key properties of 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde?
3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde has a molecular weight of 379.59 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-chloro-7-hydroxy-4-oxochromene-8-carbaldehyde is sourced from PubChem (CID 58732641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).