(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

C21H24ClNO7 — CID 142221732

IUPAC(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NCC(O)COc1ccc(O)cc1Cl
InChIInChI=1S/C21H24ClNO7/c1-12(23-9-15(25)10-28-17-5-3-14(24)8-16(17)22)6-13-2-4-18-19(7-13)29-11-20(30-18)21(26)27/h2-5,7-8,12,15,20,23-25H,6,9-11H2,1H3,(H,26,27)/t12-,15?,20-/m1/s1
InChIKeyIJJDEGYKFLHJTP-GOCJQKHESA-N
MW437.88 g/mol
LogP2.23
Rot. Bonds9

About (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (PubChem CID 142221732) has the molecular formula C21H24ClNO7 and a molecular weight of 437.88 g/mol. Its IUPAC name is (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
PubChem CID142221732
Molecular FormulaC21H24ClNO7
Molecular Weight437.88 g/mol
Exact Mass437.12
IUPAC Name(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NCC(O)COc1ccc(O)cc1Cl
InChIInChI=1S/C21H24ClNO7/c1-12(23-9-15(25)10-28-17-5-3-14(24)8-16(17)22)6-13-2-4-18-19(7-13)29-11-20(30-18)21(26)27/h2-5,7-8,12,15,20,23-25H,6,9-11H2,1H3,(H,26,27)/t12-,15?,20-/m1/s1
InChIKeyIJJDEGYKFLHJTP-GOCJQKHESA-N
XLogP2.23
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-6-[(2R)-2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 21022003
[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium
CID 142221733
methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54347874
(2R)-6-[2-[[(2S)-3-(4-amino-3,5-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CID 21021995
4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
CID 3057309
methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 15480497
2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid
CID 70494692
1-(2,4-dichlorophenoxy)-3-(4-methylpentan-2-ylamino)propan-2-ol
CID 60902173
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]ethanol
CID 24753846
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57053468
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The IUPAC name of (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (CID 142221732) is (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.
What is the SMILES notation for (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The canonical SMILES for (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is C[C@H](Cc1ccc2c(c1)OC[C@H](C(=O)O)O2)NCC(O)COc1ccc(O)cc1Cl.
What is the InChIKey of (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The InChIKey is IJJDEGYKFLHJTP-GOCJQKHESA-N. The full InChI is InChI=1S/C21H24ClNO7/c1-12(23-9-15(25)10-28-17-5-3-14(24)8-16(17)22)6-13-2-4-18-19(7-13)29-11-20(30-18)21(26)27/h2-5,7-8,12,15,20,23-25H,6,9-11H2,1H3,(H,26,27)/t12-,15?,20-/m1/s1.
What are the key properties of (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
(2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid has a molecular weight of 437.88 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2R)-2-[[3-(2-chloro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 142221732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).