4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate

C26H40Cl2O5 — CID 160856820

IUPAC4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate
SMILESCCC(CC)[C@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C26H40Cl2O5/c1-9-18(10-2)24(32-22-12-11-20(27)15-21(22)28)17(5)31-25(30)19(13-16(3)4)14-23(29)33-26(6,7)8/h11-12,15-19,24H,9-10,13-14H2,1-8H3/t17-,19+,24+/m0/s1
InChIKeySJYRHAOLCWQVFW-RGZWJVDOSA-N
MW503.51 g/mol
LogP7.50
Rot. Bonds12

About 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate

4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate (PubChem CID 160856820) has the molecular formula C26H40Cl2O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate
PubChem CID160856820
Molecular FormulaC26H40Cl2O5
Molecular Weight503.51 g/mol
Exact Mass502.23
IUPAC Name4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate
SMILESCCC(CC)[C@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C26H40Cl2O5/c1-9-18(10-2)24(32-22-12-11-20(27)15-21(22)28)17(5)31-25(30)19(13-16(3)4)14-23(29)33-26(6,7)8/h11-12,15-19,24H,9-10,13-14H2,1-8H3/t17-,19+,24+/m0/s1
InChIKeySJYRHAOLCWQVFW-RGZWJVDOSA-N
XLogP7.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate with MolForge

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Related Compounds

[(2S,3R)-3-(2-chlorophenoxy)-4-ethylhexan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121466079
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate
CID 145114524
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
CID 121462474
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466066
N,N-di(butan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 4617435
4-O-tert-butyl 1-O-[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-4,4-dimethylpentan-2-yl] (2R)-2-methylbutanedioate
CID 158845770
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 119606020

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate (CID 160856820) is 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate is CCC(CC)[C@H](Oc1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate?
The InChIKey is SJYRHAOLCWQVFW-RGZWJVDOSA-N. The full InChI is InChI=1S/C26H40Cl2O5/c1-9-18(10-2)24(32-22-12-11-20(27)15-21(22)28)17(5)31-25(30)19(13-16(3)4)14-23(29)33-26(6,7)8/h11-12,15-19,24H,9-10,13-14H2,1-8H3/t17-,19+,24+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate?
4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate has a molecular weight of 503.51 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3S)-3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 160856820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).