[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone

C23H21Cl2NO3 — CID 172656003

IUPAC[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone
SMILESO=C(c1cccc2c(-c3ccc(Cl)cc3Cl)cccc12)N1C[C@@H](CO)[C@H](CO)C1
InChIInChI=1S/C23H21Cl2NO3/c24-16-7-8-20(22(25)9-16)18-4-1-5-19-17(18)3-2-6-21(19)23(29)26-10-14(12-27)15(11-26)13-28/h1-9,14-15,27-28H,10-13H2/t14-,15-/m0/s1
InChIKeyUCYMUORFWJHXCJ-GJZGRUSLSA-N
MW430.33 g/mol
LogP4.49
Rot. Bonds4

About [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone

[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone (PubChem CID 172656003) has the molecular formula C23H21Cl2NO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone
PubChem CID172656003
Molecular FormulaC23H21Cl2NO3
Molecular Weight430.33 g/mol
Exact Mass429.09
IUPAC Name[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone
SMILESO=C(c1cccc2c(-c3ccc(Cl)cc3Cl)cccc12)N1C[C@@H](CO)[C@H](CO)C1
InChIInChI=1S/C23H21Cl2NO3/c24-16-7-8-20(22(25)9-16)18-4-1-5-19-17(18)3-2-6-21(19)23(29)26-10-14(12-27)15(11-26)13-28/h1-9,14-15,27-28H,10-13H2/t14-,15-/m0/s1
InChIKeyUCYMUORFWJHXCJ-GJZGRUSLSA-N
XLogP4.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70754235
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
2-(2,4-dichlorophenyl)benzoyl chloride
CID 171785287
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 172718678
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
(2,3-dichlorophenyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70719148
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749
3-(2,4-dichlorophenyl)-2-fluorobenzoyl chloride
CID 134617901

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone?
The IUPAC name of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone (CID 172656003) is [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone?
The canonical SMILES for [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone is O=C(c1cccc2c(-c3ccc(Cl)cc3Cl)cccc12)N1C[C@@H](CO)[C@H](CO)C1.
What is the InChIKey of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone?
The InChIKey is UCYMUORFWJHXCJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H21Cl2NO3/c24-16-7-8-20(22(25)9-16)18-4-1-5-19-17(18)3-2-6-21(19)23(29)26-10-14(12-27)15(11-26)13-28/h1-9,14-15,27-28H,10-13H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone?
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone has a molecular weight of 430.33 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone is sourced from PubChem (CID 172656003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).