2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

C21H20BrCl2NO5 — CID 53374032

IUPAC2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4Cl)oc23)[C@H]1CO.Cl
InChIInChI=1S/C21H19BrClNO5.ClH/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)19-16(28)8-17(29-21(18)19)11-3-2-4-12(22)20(11)23;/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3;1H/t10-,13+;/m0./s1
InChIKeyNPONXMWFURDBNQ-SMDQHNSPSA-N
MW517.20 g/mol
LogP4.49
Rot. Bonds3

About 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride

2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (PubChem CID 53374032) has the molecular formula C21H20BrCl2NO5 and a molecular weight of 517.20 g/mol. Its IUPAC name is 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
PubChem CID53374032
Molecular FormulaC21H20BrCl2NO5
Molecular Weight517.20 g/mol
Exact Mass514.99
IUPAC Name2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4Cl)oc23)[C@H]1CO.Cl
InChIInChI=1S/C21H19BrClNO5.ClH/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)19-16(28)8-17(29-21(18)19)11-3-2-4-12(22)20(11)23;/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3;1H/t10-,13+;/m0./s1
InChIKeyNPONXMWFURDBNQ-SMDQHNSPSA-N
XLogP4.49
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.20
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67407420
2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933797
2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933859
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 67408452
2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 24890929
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
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-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697
2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68513475
2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933947
2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68514998

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (CID 53374032) is 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4Cl)oc23)[C@H]1CO.Cl.
What is the InChIKey of 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The InChIKey is NPONXMWFURDBNQ-SMDQHNSPSA-N. The full InChI is InChI=1S/C21H19BrClNO5.ClH/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)19-16(28)8-17(29-21(18)19)11-3-2-4-12(22)20(11)23;/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3;1H/t10-,13+;/m0./s1.
What are the key properties of 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride has a molecular weight of 517.20 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 53374032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).