ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate

C28H32O6 — CID 22458966

IUPACethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C(O)C(=O)OCC)cc1
InChIInChI=1S/C28H32O6/c1-3-9-22-20-25(34-24-10-6-5-7-11-24)16-17-26(22)33-19-8-18-32-23-14-12-21(13-15-23)27(29)28(30)31-4-2/h5-7,10-17,20,27,29H,3-4,8-9,18-19H2,1-2H3
InChIKeyJXGUSIMRCGUISZ-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.88
Rot. Bonds13

About ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate

ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate (PubChem CID 22458966) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
PubChem CID22458966
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Nameethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C(O)C(=O)OCC)cc1
InChIInChI=1S/C28H32O6/c1-3-9-22-20-25(34-24-10-6-5-7-11-24)16-17-26(22)33-19-8-18-32-23-14-12-21(13-15-23)27(29)28(30)31-4-2/h5-7,10-17,20,27,29H,3-4,8-9,18-19H2,1-2H3
InChIKeyJXGUSIMRCGUISZ-UHFFFAOYSA-N
XLogP5.88
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459050
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
CID 69353836
ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
CID 22459007
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
CID 142034748
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
CID 69352510
methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
CID 22458910
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate (CID 22458966) is ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C(O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The InChIKey is JXGUSIMRCGUISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O6/c1-3-9-22-20-25(34-24-10-6-5-7-11-24)16-17-26(22)33-19-8-18-32-23-14-12-21(13-15-23)27(29)28(30)31-4-2/h5-7,10-17,20,27,29H,3-4,8-9,18-19H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate has a molecular weight of 464.56 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate is sourced from PubChem (CID 22458966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).