methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate

C28H32O6 — CID 171933762

IUPACmethyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(CCc3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1
InChIInChI=1S/C28H32O6/c1-30-24-15-10-20(16-27(24)33-4)9-14-23-17-22(25(31-2)18-26(23)32-3)13-8-19-6-11-21(12-7-19)28(29)34-5/h6-7,10-12,15-18H,8-9,13-14H2,1-5H3
InChIKeyXKKPXWFVWVFTPP-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.08
Rot. Bonds11

About methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate

methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate (PubChem CID 171933762) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
PubChem CID171933762
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Namemethyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(CCc3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1
InChIInChI=1S/C28H32O6/c1-30-24-15-10-20(16-27(24)33-4)9-14-23-17-22(25(31-2)18-26(23)32-3)13-8-19-6-11-21(12-7-19)28(29)34-5/h6-7,10-12,15-18H,8-9,13-14H2,1-5H3
InChIKeyXKKPXWFVWVFTPP-UHFFFAOYSA-N
XLogP5.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
CID 37418458
methyl 4-[2-[2-methyl-4-(methylamino)phenyl]ethyl]benzoate
CID 118892450
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
CID 8584099
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate (CID 171933762) is methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2cc(CCc3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1.
What is the InChIKey of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate?
The InChIKey is XKKPXWFVWVFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O6/c1-30-24-15-10-20(16-27(24)33-4)9-14-23-17-22(25(31-2)18-26(23)32-3)13-8-19-6-11-21(12-7-19)28(29)34-5/h6-7,10-12,15-18H,8-9,13-14H2,1-5H3.
What are the key properties of methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate?
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate has a molecular weight of 464.56 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate is sourced from PubChem (CID 171933762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).