ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate

C23H27Cl2FO5 — CID 158376419

IUPACethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate
SMILESCCOC(=O)[C@](COC[C@H](F)COc1ccc(Cl)cc1Cl)(OC(C)C)c1ccccc1
InChIInChI=1S/C23H27Cl2FO5/c1-4-29-22(27)23(31-16(2)3,17-8-6-5-7-9-17)15-28-13-19(26)14-30-21-11-10-18(24)12-20(21)25/h5-12,16,19H,4,13-15H2,1-3H3/t19-,23+/m0/s1
InChIKeyGVGHOTABTLZWOP-WMZHIEFXSA-N
MW473.37 g/mol
LogP5.61
Rot. Bonds12

About ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate

ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate (PubChem CID 158376419) has the molecular formula C23H27Cl2FO5 and a molecular weight of 473.37 g/mol. Its IUPAC name is ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate
PubChem CID158376419
Molecular FormulaC23H27Cl2FO5
Molecular Weight473.37 g/mol
Exact Mass472.12
IUPAC Nameethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate
SMILESCCOC(=O)[C@](COC[C@H](F)COc1ccc(Cl)cc1Cl)(OC(C)C)c1ccccc1
InChIInChI=1S/C23H27Cl2FO5/c1-4-29-22(27)23(31-16(2)3,17-8-6-5-7-9-17)15-28-13-19(26)14-30-21-11-10-18(24)12-20(21)25/h5-12,16,19H,4,13-15H2,1-3H3/t19-,23+/m0/s1
InChIKeyGVGHOTABTLZWOP-WMZHIEFXSA-N
XLogP5.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate with MolForge

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Related Compounds

Etomoxir
CID 9840324
Ethyl 2-(6-(4-chlorophenoxy)hexyl)-2-oxiranecarboxylate
CID 123823
alpha-(2-Chlorophenoxy)benzeneacetic acid
CID 28658
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, mixt. with (2,4-dichlorophenoxy)acetic acid
CID 165647
Ethyl3-[2-(2,4-dichlorophenoxy)ethoxy]-2-phenylacrylate
CID 1798821
[Dipropoxyphosphoryl(phenyl)methyl] 2-(2,4-dichlorophenoxy)propanoate
CID 15833235
(+/-)-2-(2,4-Dichlorophenoxy)-3-phenylpropanoic acid
CID 44589804
ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate
CID 71817957
Methyl alpha-(2-chloro-4-tert-butylphenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531857
4-Fluorophenethyl 2-(2,4-dichlorophenoxy)propanoate
CID 71212764
4-(2,4-Dichlorophenoxy)-1-(4-fluorophenyl)pentan-3-one
CID 71212770
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2352642

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate?
The IUPAC name of ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate (CID 158376419) is ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate?
The canonical SMILES for ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate is CCOC(=O)[C@](COC[C@H](F)COc1ccc(Cl)cc1Cl)(OC(C)C)c1ccccc1.
What is the InChIKey of ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate?
The InChIKey is GVGHOTABTLZWOP-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H27Cl2FO5/c1-4-29-22(27)23(31-16(2)3,17-8-6-5-7-9-17)15-28-13-19(26)14-30-21-11-10-18(24)12-20(21)25/h5-12,16,19H,4,13-15H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate?
ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate has a molecular weight of 473.37 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate is sourced from PubChem (CID 158376419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).