(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one

C24H27Cl2NO5 — CID 58336126

IUPAC(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
SMILESO=C(COc1ccc(Cl)c(Cl)c1)C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27Cl2NO5/c25-20-5-4-19(13-21(20)26)32-15-18(28)11-17(14-27-7-1-2-8-27)24(29)16-3-6-22-23(12-16)31-10-9-30-22/h3-6,12-13,17,24,29H,1-2,7-11,14-15H2/t17-,24-/m1/s1
InChIKeyXISCGTMUYYATIT-MZNJEOGPSA-N
MW480.39 g/mol
LogP4.55
Rot. Bonds9

About (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one

(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one (PubChem CID 58336126) has the molecular formula C24H27Cl2NO5 and a molecular weight of 480.39 g/mol. Its IUPAC name is (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one.

Molecular Properties

Compound Name(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
PubChem CID58336126
Molecular FormulaC24H27Cl2NO5
Molecular Weight480.39 g/mol
Exact Mass479.13
IUPAC Name(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
SMILESO=C(COc1ccc(Cl)c(Cl)c1)C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27Cl2NO5/c25-20-5-4-19(13-21(20)26)32-15-18(28)11-17(14-27-7-1-2-8-27)24(29)16-3-6-22-23(12-16)31-10-9-30-22/h3-6,12-13,17,24,29H,1-2,7-11,14-15H2/t17-,24-/m1/s1
InChIKeyXISCGTMUYYATIT-MZNJEOGPSA-N
XLogP4.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
CID 58336043
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-3-(piperidin-1-ylmethyl)butanamide
CID 147728896
2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 37021834
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3-(pyrrolidin-1-ylmethyl)butanamide
CID 58336098
(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-N-(2-thiophen-2-ylethyl)butanamide
CID 58335939
(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride
CID 162214472
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one
CID 58335988
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
CID 46194691

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one?
The IUPAC name of (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one (CID 58336126) is (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one.
What is the SMILES notation for (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one?
The canonical SMILES for (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one is O=C(COc1ccc(Cl)c(Cl)c1)C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one?
The InChIKey is XISCGTMUYYATIT-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H27Cl2NO5/c25-20-5-4-19(13-21(20)26)32-15-18(28)11-17(14-27-7-1-2-8-27)24(29)16-3-6-22-23(12-16)31-10-9-30-22/h3-6,12-13,17,24,29H,1-2,7-11,14-15H2/t17-,24-/m1/s1.
What are the key properties of (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one?
(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one has a molecular weight of 480.39 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one is sourced from PubChem (CID 58336126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).