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

C21H19BrClNO5 — CID 66933797

IUPAC2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(Cl)ccc4Br)oc23)[C@@H]1CO
InChIInChI=1S/C21H19BrClNO5/c1-24-5-4-11(14(24)9-25)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)12-6-10(23)2-3-13(12)22/h2-3,6-8,11,14,25-27H,4-5,9H2,1H3/t11-,14+/m1/s1
InChIKeyGBPYOBMJRSHVKK-RISCZKNCSA-N
MW480.74 g/mol
LogP4.07
Rot. Bonds3

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

2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 66933797) has the molecular formula C21H19BrClNO5 and a molecular weight of 480.74 g/mol. Its IUPAC name is 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID66933797
Molecular FormulaC21H19BrClNO5
Molecular Weight480.74 g/mol
Exact Mass479.01
IUPAC Name2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(Cl)ccc4Br)oc23)[C@@H]1CO
InChIInChI=1S/C21H19BrClNO5/c1-24-5-4-11(14(24)9-25)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)12-6-10(23)2-3-13(12)22/h2-3,6-8,11,14,25-27H,4-5,9H2,1H3/t11-,14+/m1/s1
InChIKeyGBPYOBMJRSHVKK-RISCZKNCSA-N
XLogP4.07
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.74
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 66933797) is 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(Cl)ccc4Br)oc23)[C@@H]1CO.
What is the InChIKey of 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is GBPYOBMJRSHVKK-RISCZKNCSA-N. The full InChI is InChI=1S/C21H19BrClNO5/c1-24-5-4-11(14(24)9-25)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)12-6-10(23)2-3-13(12)22/h2-3,6-8,11,14,25-27H,4-5,9H2,1H3/t11-,14+/m1/s1.
What are the key properties of 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 480.74 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 66933797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).