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

C21H21BrClNO5 — CID 67408452

IUPAC2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)C1CO.Cl
InChIInChI=1S/C21H20BrNO5.ClH/c1-23-6-5-13(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-3-2-4-12(22)7-11;/h2-4,7-9,13-14,24-26H,5-6,10H2,1H3;1H
InChIKeyPVRITLNTXJZNHC-UHFFFAOYSA-N
MW482.76 g/mol
LogP3.84
Rot. Bonds3

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

2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (PubChem CID 67408452) has the molecular formula C21H21BrClNO5 and a molecular weight of 482.76 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
PubChem CID67408452
Molecular FormulaC21H21BrClNO5
Molecular Weight482.76 g/mol
Exact Mass481.03
IUPAC Name2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)C1CO.Cl
InChIInChI=1S/C21H20BrNO5.ClH/c1-23-6-5-13(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-3-2-4-12(22)7-11;/h2-4,7-9,13-14,24-26H,5-6,10H2,1H3;1H
InChIKeyPVRITLNTXJZNHC-UHFFFAOYSA-N
XLogP3.84
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (CID 67408452) is 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)C1CO.Cl.
What is the InChIKey of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The InChIKey is PVRITLNTXJZNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5.ClH/c1-23-6-5-13(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-3-2-4-12(22)7-11;/h2-4,7-9,13-14,24-26H,5-6,10H2,1H3;1H.
What are the key properties of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride has a molecular weight of 482.76 g/mol, XLogP of 3.84, 3 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-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 67408452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).