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

C21H20BrNO5 — CID 67408453

IUPAC2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)C1CO
InChIInChI=1S/C21H20BrNO5/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
InChIKeyMGDMOQFAVCWXDW-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.41
Rot. Bonds3

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

2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 67408453) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID67408453
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)C1CO
InChIInChI=1S/C21H20BrNO5/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
InChIKeyMGDMOQFAVCWXDW-UHFFFAOYSA-N
XLogP3.41
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.41
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?
The IUPAC name of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 67408453) is 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4cccc(Br)c4)oc23)C1CO.
What is the InChIKey of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is MGDMOQFAVCWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5/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.
What are the key properties of 2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 446.30 g/mol, XLogP of 3.41, 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 is sourced from PubChem (CID 67408453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).