2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride

C22H23BrClNO5 — CID 89261748

IUPAC2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride
SMILESCCC1(O)C(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)CCN1C.Cl
InChIInChI=1S/C22H22BrNO5.ClH/c1-3-22(28)14(7-8-24(22)2)19-15(25)10-16(26)20-17(27)11-18(29-21(19)20)12-5-4-6-13(23)9-12;/h4-6,9-11,14,25-26,28H,3,7-8H2,1-2H3;1H
InChIKeyXOKJQJPKJWWMIR-UHFFFAOYSA-N
MW496.79 g/mol
LogP4.57
Rot. Bonds3

About 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride

2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride (PubChem CID 89261748) has the molecular formula C22H23BrClNO5 and a molecular weight of 496.79 g/mol. Its IUPAC name is 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride
PubChem CID89261748
Molecular FormulaC22H23BrClNO5
Molecular Weight496.79 g/mol
Exact Mass495.04
IUPAC Name2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride
SMILESCCC1(O)C(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)CCN1C.Cl
InChIInChI=1S/C22H22BrNO5.ClH/c1-3-22(28)14(7-8-24(22)2)19-15(25)10-16(26)20-17(27)11-18(29-21(19)20)12-5-4-6-13(23)9-12;/h4-6,9-11,14,25-26,28H,3,7-8H2,1-2H3;1H
InChIKeyXOKJQJPKJWWMIR-UHFFFAOYSA-N
XLogP4.57
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 67408452
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-[(2S,3S)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261751
2-(3-bromophenyl)-5,7-dihydroxy-8-[(2R,3R)-2-(2-hydroxyethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261747
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride
CID 68878577
2-(3-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697
2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one
CID 68513989
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-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933859
2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261846
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride?
The IUPAC name of 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride (CID 89261748) is 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride.
What is the SMILES notation for 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride?
The canonical SMILES for 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride is CCC1(O)C(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)CCN1C.Cl.
What is the InChIKey of 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride?
The InChIKey is XOKJQJPKJWWMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5.ClH/c1-3-22(28)14(7-8-24(22)2)19-15(25)10-16(26)20-17(27)11-18(29-21(19)20)12-5-4-6-13(23)9-12;/h4-6,9-11,14,25-26,28H,3,7-8H2,1-2H3;1H.
What are the key properties of 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride?
2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride has a molecular weight of 496.79 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-8-(2-ethyl-2-hydroxy-1-methylpyrrolidin-3-yl)-5,7-dihydroxychromen-4-one;hydrochloride is sourced from PubChem (CID 89261748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).