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

C21H20Cl2FNO5 — CID 24890929

IUPAC2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(F)ccc4Cl)oc23)[C@H]1CO.Cl
InChIInChI=1S/C21H19ClFNO5.ClH/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;1H/t11-,14+;/m0./s1
InChIKeyNHXYRGPRKPFZNX-YECZQDJWSA-N
MW456.30 g/mol
LogP3.87
Rot. Bonds3

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

2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (PubChem CID 24890929) has the molecular formula C21H20Cl2FNO5 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
PubChem CID24890929
Molecular FormulaC21H20Cl2FNO5
Molecular Weight456.30 g/mol
Exact Mass455.07
IUPAC Name2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(F)ccc4Cl)oc23)[C@H]1CO.Cl
InChIInChI=1S/C21H19ClFNO5.ClH/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;1H/t11-,14+;/m0./s1
InChIKeyNHXYRGPRKPFZNX-YECZQDJWSA-N
XLogP3.87
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride (CID 24890929) is 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(F)ccc4Cl)oc23)[C@H]1CO.Cl.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
The InChIKey is NHXYRGPRKPFZNX-YECZQDJWSA-N. The full InChI is InChI=1S/C21H19ClFNO5.ClH/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;1H/t11-,14+;/m0./s1.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride?
2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride has a molecular weight of 456.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride is sourced from PubChem (CID 24890929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).