[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate

C25H26O6 — CID 171345656

IUPAC[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
SMILESCOc1ccc(CCc2cc(OC)c(OC(=O)c3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H26O6/c1-27-20-13-12-17(14-21(20)28-2)10-11-18-15-22(29-3)24(23(16-18)30-4)31-25(26)19-8-6-5-7-9-19/h5-9,12-16H,10-11H2,1-4H3
InChIKeyYUPFXVTTZYCHQF-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.73
Rot. Bonds9

About [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate

[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate (PubChem CID 171345656) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
PubChem CID171345656
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
SMILESCOc1ccc(CCc2cc(OC)c(OC(=O)c3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H26O6/c1-27-20-13-12-17(14-21(20)28-2)10-11-18-15-22(29-3)24(23(16-18)30-4)31-25(26)19-8-6-5-7-9-19/h5-9,12-16H,10-11H2,1-4H3
InChIKeyYUPFXVTTZYCHQF-UHFFFAOYSA-N
XLogP4.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-methylpyrimidine-5-carboxylate
CID 175177068
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
CID 162094222
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate?
The IUPAC name of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate (CID 171345656) is [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate.
What is the SMILES notation for [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate?
The canonical SMILES for [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate is COc1ccc(CCc2cc(OC)c(OC(=O)c3ccccc3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate?
The InChIKey is YUPFXVTTZYCHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-27-20-13-12-17(14-21(20)28-2)10-11-18-15-22(29-3)24(23(16-18)30-4)31-25(26)19-8-6-5-7-9-19/h5-9,12-16H,10-11H2,1-4H3.
What are the key properties of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate?
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate has a molecular weight of 422.48 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate is sourced from PubChem (CID 171345656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).