1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol

C35H40Cl2O3 — CID 158398090

IUPAC1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol
SMILESCC(C)[C@@H](COc1ccc(Cl)cc1Cl)Cc1ccccc1.C[C@H](O)[C@@H](COc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20Cl2O.C17H20O2/c1-13(2)15(10-14-6-4-3-5-7-14)12-21-18-9-8-16(19)11-17(18)20;1-14(18)16(12-15-8-4-2-5-9-15)13-19-17-10-6-3-7-11-17/h3-9,11,13,15H,10,12H2,1-2H3;2-11,14,16,18H,12-13H2,1H3/t15-;14-,16+/m10/s1
InChIKeyGXTLAHYGSCOQSQ-UITCHCFUSA-N
MW579.61 g/mol
LogP9.19
Rot. Bonds12

About 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol

1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol (PubChem CID 158398090) has the molecular formula C35H40Cl2O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol
PubChem CID158398090
Molecular FormulaC35H40Cl2O3
Molecular Weight579.61 g/mol
Exact Mass578.24
IUPAC Name1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol
SMILESCC(C)[C@@H](COc1ccc(Cl)cc1Cl)Cc1ccccc1.C[C@H](O)[C@@H](COc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20Cl2O.C17H20O2/c1-13(2)15(10-14-6-4-3-5-7-14)12-21-18-9-8-16(19)11-17(18)20;1-14(18)16(12-15-8-4-2-5-9-15)13-19-17-10-6-3-7-11-17/h3-9,11,13,15H,10,12H2,1-2H3;2-11,14,16,18H,12-13H2,1H3/t15-;14-,16+/m10/s1
InChIKeyGXTLAHYGSCOQSQ-UITCHCFUSA-N
XLogP9.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol with MolForge

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Related Compounds

benzyl-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-ethylazanium
CID 7157672
1-[benzyl(ethyl)amino]-3-(2,4-dichlorophenoxy)propan-2-ol
CID 4618279
methyl 3-(2,4-dichlorophenoxy)-2-phenoxypropanoate
CID 70632599
1-(5-chloro-2-methoxyphenyl)-2-phenoxyethanol
CID 62790142
3-methyl-2-(phenoxymethyl)butan-1-ol
CID 15214280
1-chloro-3-(2-chloro-3-phenoxypropyl)benzene
CID 14937130
2-chloro-1-(2-methylpropoxy)-4-phenylmethoxybenzene
CID 50888745
[(2R)-2-(methoxymethyl)-3-methylbutyl]benzene
CID 58977165
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(2,4-dichlorophenyl)-4-phenoxybutan-2-ol
CID 62620850
(1R)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63364444

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol?
The IUPAC name of 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol (CID 158398090) is 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol.
What is the SMILES notation for 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol?
The canonical SMILES for 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol is CC(C)[C@@H](COc1ccc(Cl)cc1Cl)Cc1ccccc1.C[C@H](O)[C@@H](COc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol?
The InChIKey is GXTLAHYGSCOQSQ-UITCHCFUSA-N. The full InChI is InChI=1S/C18H20Cl2O.C17H20O2/c1-13(2)15(10-14-6-4-3-5-7-14)12-21-18-9-8-16(19)11-17(18)20;1-14(18)16(12-15-8-4-2-5-9-15)13-19-17-10-6-3-7-11-17/h3-9,11,13,15H,10,12H2,1-2H3;2-11,14,16,18H,12-13H2,1H3/t15-;14-,16+/m10/s1.
What are the key properties of 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol?
1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol has a molecular weight of 579.61 g/mol, XLogP of 9.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-3-methylbutoxy]-2,4-dichlorobenzene;(2S,3R)-3-benzyl-4-phenoxybutan-2-ol is sourced from PubChem (CID 158398090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).