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

C21H20ClNO6 — CID 66933902

IUPAC2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4Cl)oc23)C1CO
InChIInChI=1S/C21H20ClNO6/c1-23-5-4-12(14(23)9-24)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)11-3-2-10(25)6-13(11)22/h2-3,6-8,12,14,24-27H,4-5,9H2,1H3
InChIKeyGGDOWIIVLYNGLW-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.01
Rot. Bonds3

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

2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 66933902) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID66933902
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4Cl)oc23)C1CO
InChIInChI=1S/C21H20ClNO6/c1-23-5-4-12(14(23)9-24)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)11-3-2-10(25)6-13(11)22/h2-3,6-8,12,14,24-27H,4-5,9H2,1H3
InChIKeyGGDOWIIVLYNGLW-UHFFFAOYSA-N
XLogP3.01
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 66933902) is 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4Cl)oc23)C1CO.
What is the InChIKey of 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is GGDOWIIVLYNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-23-5-4-12(14(23)9-24)19-15(26)7-16(27)20-17(28)8-18(29-21(19)20)11-3-2-10(25)6-13(11)22/h2-3,6-8,12,14,24-27H,4-5,9H2,1H3.
What are the key properties of 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 417.85 g/mol, XLogP of 3.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 66933902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).