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

C21H20ClNO5 — CID 118080089

IUPAC2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one
SMILESC[C@@]1(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CCN[C@H]1CO
InChIInChI=1S/C21H20ClNO5/c1-21(6-7-23-17(21)10-24)19-15(27)8-13(25)18-14(26)9-16(28-20(18)19)11-4-2-3-5-12(11)22/h2-5,8-9,17,23-25,27H,6-7,10H2,1H3/t17-,21+/m0/s1
InChIKeyUKYRGYTZAKCVID-LAUBAEHRSA-N
MW401.85 g/mol
LogP3.14
Rot. Bonds3

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

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 118080089) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID118080089
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one
SMILESC[C@@]1(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CCN[C@H]1CO
InChIInChI=1S/C21H20ClNO5/c1-21(6-7-23-17(21)10-24)19-15(27)8-13(25)18-14(26)9-16(28-20(18)19)11-4-2-3-5-12(11)22/h2-5,8-9,17,23-25,27H,6-7,10H2,1H3/t17-,21+/m0/s1
InChIKeyUKYRGYTZAKCVID-LAUBAEHRSA-N
XLogP3.14
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
CID 89261865
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
CID 123219911
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
CID 170315549
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
CID 131728678
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate
CID 24886149
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 175710224
2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde
CID 164925840
2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride
CID 170537921
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one (CID 118080089) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one is C[C@@]1(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CCN[C@H]1CO.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is UKYRGYTZAKCVID-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-21(6-7-23-17(21)10-24)19-15(27)8-13(25)18-14(26)9-16(28-20(18)19)11-4-2-3-5-12(11)22/h2-5,8-9,17,23-25,27H,6-7,10H2,1H3/t17-,21+/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 401.85 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 118080089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).