6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid

C26H16BrNO5 — CID 10553494

IUPAC6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIInChI=1S/C26H16BrNO5/c27-17-11-20-23(29)13-24(33-25(20)21(12-17)26(30)31)16-5-3-6-19(10-16)32-14-18-9-8-15-4-1-2-7-22(15)28-18/h1-13H,14H2,(H,30,31)
InChIKeyRWSGESKPMHFVQG-UHFFFAOYSA-N
MW502.32 g/mol
LogP6.05
Rot. Bonds5

About 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid

6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid (PubChem CID 10553494) has the molecular formula C26H16BrNO5 and a molecular weight of 502.32 g/mol. Its IUPAC name is 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
PubChem CID10553494
Molecular FormulaC26H16BrNO5
Molecular Weight502.32 g/mol
Exact Mass501.02
IUPAC Name6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12
InChIInChI=1S/C26H16BrNO5/c27-17-11-20-23(29)13-24(33-25(20)21(12-17)26(30)31)16-5-3-6-19(10-16)32-14-18-9-8-15-4-1-2-7-22(15)28-18/h1-13H,14H2,(H,30,31)
InChIKeyRWSGESKPMHFVQG-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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Related Compounds

3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064
4-oxo-2-(4-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 10502162
4-Oxo-2-[3-((E)-2-quinolin-2-yl-vinyl)-phenyl]-4H-chromene-8-carboxylic acid
CID 10526098
4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10574284
5-fluoro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10575236
4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-6-carboxylic acid
CID 10598159
5-chloro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10647618
5-Bromo-2-hydroxy-3-(3-(3-(2-(quinolin-2-yl)vinyl)phenyl)acryloyl)benzoic acid
CID 10649046
6-bromo-4-oxo-2-(4-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10649109
2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10694890
4-Hydroxy-3-(3-(3-(quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10717271

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The IUPAC name of 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid (CID 10553494) is 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid.
What is the SMILES notation for 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The canonical SMILES for 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid is O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12.
What is the InChIKey of 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The InChIKey is RWSGESKPMHFVQG-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)16-5-3-6-19(10-16)32-14-18-9-8-15-4-1-2-7-22(15)28-18/h1-13H,14H2,(H,30,31).
What are the key properties of 6-bromo-4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
6-bromo-4-oxo-2-[3-(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-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid is sourced from PubChem (CID 10553494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).