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

C27H30O5 — CID 22459062

IUPACmethyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(CC(=O)OC)c1
InChIInChI=1S/C27H30O5/c1-3-9-22-20-25(32-23-11-5-4-6-12-23)14-15-26(22)31-17-8-16-30-24-13-7-10-21(18-24)19-27(28)29-2/h4-7,10-15,18,20H,3,8-9,16-17,19H2,1-2H3
InChIKeyCNRCCMLUGAKFRH-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.99
Rot. Bonds12

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

methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate (PubChem CID 22459062) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
PubChem CID22459062
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Namemethyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(CC(=O)OC)c1
InChIInChI=1S/C27H30O5/c1-3-9-22-20-25(32-23-11-5-4-6-12-23)14-15-26(22)31-17-8-16-30-24-13-7-10-21(18-24)19-27(28)29-2/h4-7,10-15,18,20H,3,8-9,16-17,19H2,1-2H3
InChIKeyCNRCCMLUGAKFRH-UHFFFAOYSA-N
XLogP5.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
CID 22458910
methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459050
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate
CID 134465280
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
CID 142034748
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
CID 69353836
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-[5-[3-(3-phenoxyphenoxy)propoxy]-1H-indol-3-yl]acetate
CID 142737100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate (CID 22459062) is methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
The InChIKey is CNRCCMLUGAKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-3-9-22-20-25(32-23-11-5-4-6-12-23)14-15-26(22)31-17-8-16-30-24-13-7-10-21(18-24)19-27(28)29-2/h4-7,10-15,18,20H,3,8-9,16-17,19H2,1-2H3.
What are the key properties of methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate?
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate has a molecular weight of 434.53 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate is sourced from PubChem (CID 22459062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).