2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C21H19ClFNO5 — CID 89261846

IUPAC2-(2-chloro-6-fluorophenyl)-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(-c4c(F)cccc4Cl)oc23)[C@@H]1CO
InChIInChI=1S/C21H19ClFNO5/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)20-16(28)8-17(29-21(18)20)19-11(22)3-2-4-12(19)23/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3/t10-,13+/m1/s1
InChIKeyLWKSAHREAUNGJM-MFKMUULPSA-N
MW419.84 g/mol
LogP3.44
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 89261846) has the molecular formula C21H19ClFNO5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID89261846
Molecular FormulaC21H19ClFNO5
Molecular Weight419.84 g/mol
Exact Mass419.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-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(-c4c(F)cccc4Cl)oc23)[C@@H]1CO
InChIInChI=1S/C21H19ClFNO5/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)20-16(28)8-17(29-21(18)20)19-11(22)3-2-4-12(19)23/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3/t10-,13+/m1/s1
InChIKeyLWKSAHREAUNGJM-MFKMUULPSA-N
XLogP3.44
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933859
2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67407420
2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 24890929
2-(3-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 53374032
2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933797
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67409219
2-(3-bromophenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67408453
2-(3-bromophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67408456
(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 131728660
2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68513475

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 89261846) is 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-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(-c4c(F)cccc4Cl)oc23)[C@@H]1CO.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is LWKSAHREAUNGJM-MFKMUULPSA-N. The full InChI is InChI=1S/C21H19ClFNO5/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)20-16(28)8-17(29-21(18)20)19-11(22)3-2-4-12(19)23/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3/t10-,13+/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 419.84 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 89261846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).