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

C27H30O6 — CID 22459050

IUPACmethyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C(O)C(=O)OC)c1
InChIInChI=1S/C27H30O6/c1-3-9-20-18-24(33-22-11-5-4-6-12-22)14-15-25(20)32-17-8-16-31-23-13-7-10-21(19-23)26(28)27(29)30-2/h4-7,10-15,18-19,26,28H,3,8-9,16-17H2,1-2H3
InChIKeyWKSDPGCLZGUQNP-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.49
Rot. Bonds12

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

methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate (PubChem CID 22459050) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
PubChem CID22459050
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Namemethyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C(O)C(=O)OC)c1
InChIInChI=1S/C27H30O6/c1-3-9-20-18-24(33-22-11-5-4-6-12-22)14-15-25(20)32-17-8-16-31-23-13-7-10-21(19-23)26(28)27(29)30-2/h4-7,10-15,18-19,26,28H,3,8-9,16-17H2,1-2H3
InChIKeyWKSDPGCLZGUQNP-UHFFFAOYSA-N
XLogP5.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
CID 22458910
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
benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate
CID 134465280
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
CID 69353836
ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
CID 69352259
ethyl 4-[4-[3-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)phenoxy]propoxy]-3-propylphenoxy]benzoate
CID 90917635
4-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]-1,3-thiazolidine
CID 141010292
4-hydroxy-5-[3-[3-[4-[3-(2-methoxyphenyl)phenoxy]-2-propylphenoxy]propoxy]phenyl]-3H-1,3-thiazol-2-one
CID 91297256
5-[3-[3-[4-(4-fluorophenoxy)-2-propylphenoxy]propoxy]phenyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 22459167

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate (CID 22459050) is methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C(O)C(=O)OC)c1.
What is the InChIKey of methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The InChIKey is WKSDPGCLZGUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-3-9-20-18-24(33-22-11-5-4-6-12-22)14-15-25(20)32-17-8-16-31-23-13-7-10-21(19-23)26(28)27(29)30-2/h4-7,10-15,18-19,26,28H,3,8-9,16-17H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate has a molecular weight of 450.53 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate is sourced from PubChem (CID 22459050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).