[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C22H19Cl2NO3 — CID 175644192

IUPAC[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2cc(-c3cc(Cl)ccc3Cl)ccc2c1)N1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C22H19Cl2NO3/c23-18-5-6-20(24)19(9-18)15-3-1-14-8-16(4-2-13(14)7-15)22(28)25-10-17(12-26)21(27)11-25/h1-9,17,21,26-27H,10-12H2/t17-,21+/m1/s1
InChIKeyLGMIZYOYRRHRLE-UTKZUKDTSA-N
MW416.30 g/mol
LogP4.24
Rot. Bonds3

About [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 175644192) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID175644192
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2cc(-c3cc(Cl)ccc3Cl)ccc2c1)N1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C22H19Cl2NO3/c23-18-5-6-20(24)19(9-18)15-3-1-14-8-16(4-2-13(14)7-15)22(28)25-10-17(12-26)21(27)11-25/h1-9,17,21,26-27H,10-12H2/t17-,21+/m1/s1
InChIKeyLGMIZYOYRRHRLE-UTKZUKDTSA-N
XLogP4.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70774783
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
1-[4-(2,5-dichlorophenyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398697
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
(4-chlorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133134656
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-fluoro-3-methylphenyl)naphthalen-2-yl]methanone
CID 172661042
(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70754235
[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone
CID 167852647
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
[4-(2,4-dichlorophenyl)phenyl]-(3-ethylpiperazin-1-yl)methanone
CID 121497504
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[6-(2-methylsulfanylphenyl)naphthalen-2-yl]methanone
CID 172669795

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 175644192) is [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2cc(-c3cc(Cl)ccc3Cl)ccc2c1)N1C[C@H](CO)[C@@H](O)C1.
What is the InChIKey of [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LGMIZYOYRRHRLE-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c23-18-5-6-20(24)19(9-18)15-3-1-14-8-16(4-2-13(14)7-15)22(28)25-10-17(12-26)21(27)11-25/h1-9,17,21,26-27H,10-12H2/t17-,21+/m1/s1.
What are the key properties of [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 416.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dichlorophenyl)naphthalen-2-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175644192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).