methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate

C29H34O6 — CID 22458910

IUPACmethyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCOc1cccc(CC(=O)OC)c1
InChIInChI=1S/C29H34O6/c1-4-8-23-21-27(35-25-13-11-24(31-2)12-14-25)15-16-28(23)34-18-6-5-17-33-26-10-7-9-22(19-26)20-29(30)32-3/h7,9-16,19,21H,4-6,8,17-18,20H2,1-3H3
InChIKeyLDFHYSULPPOGDJ-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.39
Rot. Bonds14

About methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate

methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate (PubChem CID 22458910) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
PubChem CID22458910
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Namemethyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
SMILESCCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCOc1cccc(CC(=O)OC)c1
InChIInChI=1S/C29H34O6/c1-4-8-23-21-27(35-25-13-11-24(31-2)12-14-25)15-16-28(23)34-18-6-5-17-33-26-10-7-9-22(19-26)20-29(30)32-3/h7,9-16,19,21H,4-6,8,17-18,20H2,1-3H3
InChIKeyLDFHYSULPPOGDJ-UHFFFAOYSA-N
XLogP6.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459050
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione
CID 22458901
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione
CID 22458986
S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
CID 142034748
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
methyl 2-(3-propylphenyl)acetate
CID 89333992
2-(3-ethylphenoxy)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 55314701

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate (CID 22458910) is methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate is CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCCOc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate?
The InChIKey is LDFHYSULPPOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-4-8-23-21-27(35-25-13-11-24(31-2)12-14-25)15-16-28(23)34-18-6-5-17-33-26-10-7-9-22(19-26)20-29(30)32-3/h7,9-16,19,21H,4-6,8,17-18,20H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate?
methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate has a molecular weight of 478.59 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate is sourced from PubChem (CID 22458910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).