[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate

C22H24O5 — CID 101394733

IUPAC[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate
SMILESCOc1cc(C2=C(COC(C)=O)CCc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H24O5/c1-14(23)27-13-16-10-9-15-7-5-6-8-18(15)21(16)17-11-19(24-2)22(26-4)20(12-17)25-3/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyXAAPEOFCOZOHMR-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.02
Rot. Bonds6

About [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate

[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate (PubChem CID 101394733) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate
PubChem CID101394733
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate
SMILESCOc1cc(C2=C(COC(C)=O)CCc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H24O5/c1-14(23)27-13-16-10-9-15-7-5-6-8-18(15)21(16)17-11-19(24-2)22(26-4)20(12-17)25-3/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyXAAPEOFCOZOHMR-UHFFFAOYSA-N
XLogP4.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate (CID 101394733) is [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate is COc1cc(C2=C(COC(C)=O)CCc3ccccc32)cc(OC)c1OC.
What is the InChIKey of [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate?
The InChIKey is XAAPEOFCOZOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-14(23)27-13-16-10-9-15-7-5-6-8-18(15)21(16)17-11-19(24-2)22(26-4)20(12-17)25-3/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate?
[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate has a molecular weight of 368.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 101394733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).