methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate

C27H28O5 — CID 170457379

IUPACmethyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc3c(cc2CCc2ccc(OC)cc2)OCCO3)cc1
InChIInChI=1S/C27H28O5/c1-29-24-13-7-20(8-14-24)6-12-23-18-26-25(31-15-16-32-26)17-22(23)11-5-19-3-9-21(10-4-19)27(28)30-2/h3-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1-2H3
InChIKeyGFHYFSZHGWTQKJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.82
Rot. Bonds8

About methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate

methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate (PubChem CID 170457379) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
PubChem CID170457379
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Namemethyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc3c(cc2CCc2ccc(OC)cc2)OCCO3)cc1
InChIInChI=1S/C27H28O5/c1-29-24-13-7-20(8-14-24)6-12-23-18-26-25(31-15-16-32-26)17-22(23)11-5-19-3-9-21(10-4-19)27(28)30-2/h3-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1-2H3
InChIKeyGFHYFSZHGWTQKJ-UHFFFAOYSA-N
XLogP4.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
CID 171715543
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715350
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
2-(4-methoxyphenyl)ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 9118244
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011190
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618989
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate (CID 170457379) is methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate is COC(=O)c1ccc(CCc2cc3c(cc2CCc2ccc(OC)cc2)OCCO3)cc1.
What is the InChIKey of methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate?
The InChIKey is GFHYFSZHGWTQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-29-24-13-7-20(8-14-24)6-12-23-18-26-25(31-15-16-32-26)17-22(23)11-5-19-3-9-21(10-4-19)27(28)30-2/h3-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1-2H3.
What are the key properties of methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate?
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate has a molecular weight of 432.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate is sourced from PubChem (CID 170457379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).