4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid

C24H16BrClO6 — CID 146460214

IUPAC4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C24H16BrClO6/c25-15-6-9-18(22-13-20(27)17-2-1-3-19(26)23(17)32-22)21(12-15)31-11-10-30-16-7-4-14(5-8-16)24(28)29/h1-9,12-13H,10-11H2,(H,28,29)
InChIKeyJHIMXQLWKLLFQT-UHFFFAOYSA-N
MW515.74 g/mol
LogP6.03
Rot. Bonds7

About 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid

4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid (PubChem CID 146460214) has the molecular formula C24H16BrClO6 and a molecular weight of 515.74 g/mol. Its IUPAC name is 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
PubChem CID146460214
Molecular FormulaC24H16BrClO6
Molecular Weight515.74 g/mol
Exact Mass513.98
IUPAC Name4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C24H16BrClO6/c25-15-6-9-18(22-13-20(27)17-2-1-3-19(26)23(17)32-22)21(12-15)31-11-10-30-16-7-4-14(5-8-16)24(28)29/h1-9,12-13H,10-11H2,(H,28,29)
InChIKeyJHIMXQLWKLLFQT-UHFFFAOYSA-N
XLogP6.03
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
CID 151521382
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid (CID 146460214) is 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)cc1.
What is the InChIKey of 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid?
The InChIKey is JHIMXQLWKLLFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClO6/c25-15-6-9-18(22-13-20(27)17-2-1-3-19(26)23(17)32-22)21(12-15)31-11-10-30-16-7-4-14(5-8-16)24(28)29/h1-9,12-13H,10-11H2,(H,28,29).
What are the key properties of 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid?
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid has a molecular weight of 515.74 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 146460214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).