6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine

C27H30O5 — CID 171715543

IUPAC6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(CCc2cc(OC)c(OC)cc2CCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H30O5/c1-28-23-11-6-19(7-12-23)4-9-21-17-25(29-2)26(30-3)18-22(21)10-5-20-8-13-24-27(16-20)32-15-14-31-24/h6-8,11-13,16-18H,4-5,9-10,14-15H2,1-3H3
InChIKeyASQDRHLCLMVGRS-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.05
Rot. Bonds9

About 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine

6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 171715543) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID171715543
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(CCc2cc(OC)c(OC)cc2CCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H30O5/c1-28-23-11-6-19(7-12-23)4-9-21-17-25(29-2)26(30-3)18-22(21)10-5-20-8-13-24-27(16-20)32-15-14-31-24/h6-8,11-13,16-18H,4-5,9-10,14-15H2,1-3H3
InChIKeyASQDRHLCLMVGRS-UHFFFAOYSA-N
XLogP5.05
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715350
5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172870909
6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole
CID 172871449
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121490
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine (CID 171715543) is 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine is COc1ccc(CCc2cc(OC)c(OC)cc2CCc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ASQDRHLCLMVGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-28-23-11-6-19(7-12-23)4-9-21-17-25(29-2)26(30-3)18-22(21)10-5-20-8-13-24-27(16-20)32-15-14-31-24/h6-8,11-13,16-18H,4-5,9-10,14-15H2,1-3H3.
What are the key properties of 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine?
6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 434.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 171715543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).