2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C22H22BrNO5 — CID 89261751

IUPAC2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)[C@@H]1CCO
InChIInChI=1S/C22H22BrNO5/c1-24-7-5-14(15(24)6-8-25)20-16(26)10-17(27)21-18(28)11-19(29-22(20)21)12-3-2-4-13(23)9-12/h2-4,9-11,14-15,25-27H,5-8H2,1H3/t14-,15+/m1/s1
InChIKeyDUROGVGFDIYWHG-CABCVRRESA-N
MW460.32 g/mol
LogP3.80
Rot. Bonds4

About 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 89261751) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID89261751
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)[C@@H]1CCO
InChIInChI=1S/C22H22BrNO5/c1-24-7-5-14(15(24)6-8-25)20-16(26)10-17(27)21-18(28)11-19(29-22(20)21)12-3-2-4-13(23)9-12/h2-4,9-11,14-15,25-27H,5-8H2,1H3/t14-,15+/m1/s1
InChIKeyDUROGVGFDIYWHG-CABCVRRESA-N
XLogP3.80
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenyl)-5,7-dihydroxy-8-[(2R,3R)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261747
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67408453
2-(3-bromophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67408456
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 67408452
2-(3-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697
2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride
CID 89261748
2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933859
2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 53374032
2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933797
2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67407420
2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261846
2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933947

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 89261751) is 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)[C@@H]1CCO.
What is the InChIKey of 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is DUROGVGFDIYWHG-CABCVRRESA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-24-7-5-14(15(24)6-8-25)20-16(26)10-17(27)21-18(28)11-19(29-22(20)21)12-3-2-4-13(23)9-12/h2-4,9-11,14-15,25-27H,5-8H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 460.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5,7-dihydroxy-8-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 89261751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).