3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid

C20H14BrClO5 — CID 146460142

IUPAC3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C20H14BrClO5/c21-11-4-5-14(17(8-11)26-12-6-10(7-12)20(24)25)18-9-16(23)13-2-1-3-15(22)19(13)27-18/h1-5,8-10,12H,6-7H2,(H,24,25)
InChIKeyVNEWRZIHWGXQER-UHFFFAOYSA-N
MW449.68 g/mol
LogP5.12
Rot. Bonds4

About 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid

3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid (PubChem CID 146460142) has the molecular formula C20H14BrClO5 and a molecular weight of 449.68 g/mol. Its IUPAC name is 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
PubChem CID146460142
Molecular FormulaC20H14BrClO5
Molecular Weight449.68 g/mol
Exact Mass447.97
IUPAC Name3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C20H14BrClO5/c21-11-4-5-14(17(8-11)26-12-6-10(7-12)20(24)25)18-9-16(23)13-2-1-3-15(22)19(13)27-18/h1-5,8-10,12H,6-7H2,(H,24,25)
InChIKeyVNEWRZIHWGXQER-UHFFFAOYSA-N
XLogP5.12
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
CID 154647337
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
CID 146460503
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid (CID 146460142) is 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Oc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.
What is the InChIKey of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is VNEWRZIHWGXQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClO5/c21-11-4-5-14(17(8-11)26-12-6-10(7-12)20(24)25)18-9-16(23)13-2-1-3-15(22)19(13)27-18/h1-5,8-10,12H,6-7H2,(H,24,25).
What are the key properties of 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid?
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 449.68 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146460142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).