2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid

C16H10Br2O3 — CID 44610966

IUPAC2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1c1ccc(Br)c(Br)c1
InChIInChI=1S/C16H10Br2O3/c17-12-6-5-10(8-13(12)18)15-11(16(19)20)7-9-3-1-2-4-14(9)21-15/h1-8,15H,(H,19,20)
InChIKeyPYQHJKYOZYUSGC-UHFFFAOYSA-N
MW410.06 g/mol
LogP4.81
Rot. Bonds2

About 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid

2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid (PubChem CID 44610966) has the molecular formula C16H10Br2O3 and a molecular weight of 410.06 g/mol. Its IUPAC name is 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid
PubChem CID44610966
Molecular FormulaC16H10Br2O3
Molecular Weight410.06 g/mol
Exact Mass407.90
IUPAC Name2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccccc2OC1c1ccc(Br)c(Br)c1
InChIInChI=1S/C16H10Br2O3/c17-12-6-5-10(8-13(12)18)15-11(16(19)20)7-9-3-1-2-4-14(9)21-15/h1-8,15H,(H,19,20)
InChIKeyPYQHJKYOZYUSGC-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid (CID 44610966) is 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2ccccc2OC1c1ccc(Br)c(Br)c1.
What is the InChIKey of 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid?
The InChIKey is PYQHJKYOZYUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2O3/c17-12-6-5-10(8-13(12)18)15-11(16(19)20)7-9-3-1-2-4-14(9)21-15/h1-8,15H,(H,19,20).
What are the key properties of 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid?
2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid has a molecular weight of 410.06 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibromophenyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 44610966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).