3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate

C26H22ClF4O5- — CID 22261550

IUPAC3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
SMILESCCc1cc(Oc2ccc(C(O)C(Cc3cccc(OC(F)(F)C(F)F)c3)C(=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C26H23ClF4O5/c1-2-16-14-19(10-11-22(16)27)35-18-8-6-17(7-9-18)23(32)21(24(33)34)13-15-4-3-5-20(12-15)36-26(30,31)25(28)29/h3-12,14,21,23,25,32H,2,13H2,1H3,(H,33,34)/p-1
InChIKeyPHQKFOLUAAEUHG-UHFFFAOYSA-M
MW525.90 g/mol
LogP5.57
Rot. Bonds11

About 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate

3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate (PubChem CID 22261550) has the molecular formula C26H22ClF4O5- and a molecular weight of 525.90 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate.

Molecular Properties

Compound Name3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
PubChem CID22261550
Molecular FormulaC26H22ClF4O5-
Molecular Weight525.90 g/mol
Exact Mass525.11
IUPAC Name3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
SMILESCCc1cc(Oc2ccc(C(O)C(Cc3cccc(OC(F)(F)C(F)F)c3)C(=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C26H23ClF4O5/c1-2-16-14-19(10-11-22(16)27)35-18-8-6-17(7-9-18)23(32)21(24(33)34)13-15-4-3-5-20(12-15)36-26(30,31)25(28)29/h3-12,14,21,23,25,32H,2,13H2,1H3,(H,33,34)/p-1
InChIKeyPHQKFOLUAAEUHG-UHFFFAOYSA-M
XLogP5.57
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[[3-(4-chloro-3-ethylphenoxy)phenyl]-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11978779
3-[3-(4-chloro-3-ethylphenoxy)propyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 10208763
(2R)-3-[[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 11635494
methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate
CID 86593292
3-[2-(4-chloro-3-ethylphenoxy)phenyl]-1,1,1-trifluoro-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 131723484
[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
CID 22261831
methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
CID 22261714
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
5-(4-chloro-3-ethylphenoxy)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]quinoline
CID 59009870
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 22261948
3-[[4-(4-chloro-3-ethylphenoxy)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 87960589

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The IUPAC name of 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate (CID 22261550) is 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate.
What is the SMILES notation for 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The canonical SMILES for 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate is CCc1cc(Oc2ccc(C(O)C(Cc3cccc(OC(F)(F)C(F)F)c3)C(=O)[O-])cc2)ccc1Cl.
What is the InChIKey of 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The InChIKey is PHQKFOLUAAEUHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23ClF4O5/c1-2-16-14-19(10-11-22(16)27)35-18-8-6-17(7-9-18)23(32)21(24(33)34)13-15-4-3-5-20(12-15)36-26(30,31)25(28)29/h3-12,14,21,23,25,32H,2,13H2,1H3,(H,33,34)/p-1.
What are the key properties of 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate has a molecular weight of 525.90 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate is sourced from PubChem (CID 22261550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).