6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid

C26H16BrNO5 — CID 10649109

IUPAC6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIInChI=1S/C26H16BrNO5/c27-17-11-20-23(29)13-24(33-25(20)21(12-17)26(30)31)16-6-9-19(10-7-16)32-14-18-8-5-15-3-1-2-4-22(15)28-18/h1-13H,14H2,(H,30,31)
InChIKeyUNQXXMZZUHJCSQ-UHFFFAOYSA-N
MW502.32 g/mol
LogP6.05
Rot. Bonds5

About 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid

6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid (PubChem CID 10649109) has the molecular formula C26H16BrNO5 and a molecular weight of 502.32 g/mol. Its IUPAC name is 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
PubChem CID10649109
Molecular FormulaC26H16BrNO5
Molecular Weight502.32 g/mol
Exact Mass501.02
IUPAC Name6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIInChI=1S/C26H16BrNO5/c27-17-11-20-23(29)13-24(33-25(20)21(12-17)26(30)31)16-6-9-19(10-7-16)32-14-18-8-5-15-3-1-2-4-22(15)28-18/h1-13H,14H2,(H,30,31)
InChIKeyUNQXXMZZUHJCSQ-UHFFFAOYSA-N
XLogP6.05
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The IUPAC name of 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid (CID 10649109) is 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid.
What is the SMILES notation for 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The canonical SMILES for 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid is O=C(O)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12.
What is the InChIKey of 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The InChIKey is UNQXXMZZUHJCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrNO5/c27-17-11-20-23(29)13-24(33-25(20)21(12-17)26(30)31)16-6-9-19(10-7-16)32-14-18-8-5-15-3-1-2-4-22(15)28-18/h1-13H,14H2,(H,30,31).
What are the key properties of 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid has a molecular weight of 502.32 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid is sourced from PubChem (CID 10649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).