6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid

C27H17BrO5 — CID 10649085

IUPAC6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5c4)c3)oc12
InChIInChI=1S/C27H17BrO5/c28-20-12-22-24(29)14-25(33-26(22)23(13-20)27(30)31)19-6-3-7-21(11-19)32-15-16-8-9-17-4-1-2-5-18(17)10-16/h1-14H,15H2,(H,30,31)
InChIKeyMDIKUXJIYAVQRI-UHFFFAOYSA-N
MW501.33 g/mol
LogP6.65
Rot. Bonds5

About 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid

6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid (PubChem CID 10649085) has the molecular formula C27H17BrO5 and a molecular weight of 501.33 g/mol. Its IUPAC name is 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid
PubChem CID10649085
Molecular FormulaC27H17BrO5
Molecular Weight501.33 g/mol
Exact Mass500.03
IUPAC Name6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5c4)c3)oc12
InChIInChI=1S/C27H17BrO5/c28-20-12-22-24(29)14-25(33-26(22)23(13-20)27(30)31)19-6-3-7-21(11-19)32-15-16-8-9-17-4-1-2-5-18(17)10-16/h1-14H,15H2,(H,30,31)
InChIKeyMDIKUXJIYAVQRI-UHFFFAOYSA-N
XLogP6.65
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.33
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid?
The IUPAC name of 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid (CID 10649085) is 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid?
The canonical SMILES for 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid is O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5c4)c3)oc12.
What is the InChIKey of 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid?
The InChIKey is MDIKUXJIYAVQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrO5/c28-20-12-22-24(29)14-25(33-26(22)23(13-20)27(30)31)19-6-3-7-21(11-19)32-15-16-8-9-17-4-1-2-5-18(17)10-16/h1-14H,15H2,(H,30,31).
What are the key properties of 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid?
6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid has a molecular weight of 501.33 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(naphthalen-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylic acid is sourced from PubChem (CID 10649085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).