2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one

C22H19BrClNO5 — CID 146460165

IUPAC2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one
SMILESCc1cc(-c2cc(=O)c3cccc(Cl)c3o2)c(OCC(=O)N2CC[C@H](O)C2)cc1Br
InChIInChI=1S/C22H19BrClNO5/c1-12-7-15(20-9-18(27)14-3-2-4-17(24)22(14)30-20)19(8-16(12)23)29-11-21(28)25-6-5-13(26)10-25/h2-4,7-9,13,26H,5-6,10-11H2,1H3/t13-/m0/s1
InChIKeyFKJPLFDXVHMJIV-ZDUSSCGKSA-N
MW492.75 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one

2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one (PubChem CID 146460165) has the molecular formula C22H19BrClNO5 and a molecular weight of 492.75 g/mol. Its IUPAC name is 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one
PubChem CID146460165
Molecular FormulaC22H19BrClNO5
Molecular Weight492.75 g/mol
Exact Mass491.01
IUPAC Name2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one
SMILESCc1cc(-c2cc(=O)c3cccc(Cl)c3o2)c(OCC(=O)N2CC[C@H](O)C2)cc1Br
InChIInChI=1S/C22H19BrClNO5/c1-12-7-15(20-9-18(27)14-3-2-4-17(24)22(14)30-20)19(8-16(12)23)29-11-21(28)25-6-5-13(26)10-25/h2-4,7-9,13,26H,5-6,10-11H2,1H3/t13-/m0/s1
InChIKeyFKJPLFDXVHMJIV-ZDUSSCGKSA-N
XLogP4.16
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262508
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
CID 156786029
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 146460285
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one (CID 146460165) is 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one is Cc1cc(-c2cc(=O)c3cccc(Cl)c3o2)c(OCC(=O)N2CC[C@H](O)C2)cc1Br.
What is the InChIKey of 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one?
The InChIKey is FKJPLFDXVHMJIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19BrClNO5/c1-12-7-15(20-9-18(27)14-3-2-4-17(24)22(14)30-20)19(8-16(12)23)29-11-21(28)25-6-5-13(26)10-25/h2-4,7-9,13,26H,5-6,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one?
2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one has a molecular weight of 492.75 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-5-methylphenyl]-8-chlorochromen-4-one is sourced from PubChem (CID 146460165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).