5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole

C18H20O4 — CID 679971

IUPAC5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
SMILESCCOc1cc2c(cc1[C@@H](C)c1ccc(OC)cc1)OCO2
InChIInChI=1S/C18H20O4/c1-4-20-16-10-18-17(21-11-22-18)9-15(16)12(2)13-5-7-14(19-3)8-6-13/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyZXPUYXUKKDNJGZ-LBPRGKRZSA-N
MW300.35 g/mol
LogP3.97
Rot. Bonds5

About 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole

5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole (PubChem CID 679971) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
PubChem CID679971
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
SMILESCCOc1cc2c(cc1[C@@H](C)c1ccc(OC)cc1)OCO2
InChIInChI=1S/C18H20O4/c1-4-20-16-10-18-17(21-11-22-18)9-15(16)12(2)13-5-7-14(19-3)8-6-13/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyZXPUYXUKKDNJGZ-LBPRGKRZSA-N
XLogP3.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694
[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea
CID 92530283
ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
CID 6992695
(1R)-1-(6-ethoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 66517333
5-[1-(2-methoxy-5-prop-2-enylphenyl)ethyl]-1,3-benzodioxole
CID 175742785
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole
CID 13035011
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole?
The IUPAC name of 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole (CID 679971) is 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole?
The canonical SMILES for 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole is CCOc1cc2c(cc1[C@@H](C)c1ccc(OC)cc1)OCO2.
What is the InChIKey of 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole?
The InChIKey is ZXPUYXUKKDNJGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-20-16-10-18-17(21-11-22-18)9-15(16)12(2)13-5-7-14(19-3)8-6-13/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole?
5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole has a molecular weight of 300.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole is sourced from PubChem (CID 679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).