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

C22H22BrNO6 — CID 66933947

IUPAC2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCOc1ccc(Br)c(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)[C@@H]4CO)c3o2)c1
InChIInChI=1S/C22H22BrNO6/c1-24-6-5-12(15(24)10-25)20-16(26)8-17(27)21-18(28)9-19(30-22(20)21)13-7-11(29-2)3-4-14(13)23/h3-4,7-9,12,15,25-27H,5-6,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyAWZSHBGGYXVKBR-SWLSCSKDSA-N
MW476.32 g/mol
LogP3.42
Rot. Bonds4

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

2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 66933947) has the molecular formula C22H22BrNO6 and a molecular weight of 476.32 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID66933947
Molecular FormulaC22H22BrNO6
Molecular Weight476.32 g/mol
Exact Mass475.06
IUPAC Name2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCOc1ccc(Br)c(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)[C@@H]4CO)c3o2)c1
InChIInChI=1S/C22H22BrNO6/c1-24-6-5-12(15(24)10-25)20-16(26)8-17(27)21-18(28)9-19(30-22(20)21)13-7-11(29-2)3-4-14(13)23/h3-4,7-9,12,15,25-27H,5-6,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyAWZSHBGGYXVKBR-SWLSCSKDSA-N
XLogP3.42
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 66933947) is 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is COc1ccc(Br)c(-c2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)[C@@H]4CO)c3o2)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is AWZSHBGGYXVKBR-SWLSCSKDSA-N. The full InChI is InChI=1S/C22H22BrNO6/c1-24-6-5-12(15(24)10-25)20-16(26)8-17(27)21-18(28)9-19(30-22(20)21)13-7-11(29-2)3-4-14(13)23/h3-4,7-9,12,15,25-27H,5-6,10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 476.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 66933947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).