4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid

C26H26O5 — CID 171715350

IUPAC4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C26H26O5/c1-29-23-15-20(4-2-18-6-9-22(10-7-18)26(27)28)14-21(16-23)5-3-19-8-11-24-25(17-19)31-13-12-30-24/h6-11,14-17H,2-5,12-13H2,1H3,(H,27,28)
InChIKeyRMWXPVLPWVLBBV-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.74
Rot. Bonds8

About 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid

4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid (PubChem CID 171715350) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
PubChem CID171715350
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C26H26O5/c1-29-23-15-20(4-2-18-6-9-22(10-7-18)26(27)28)14-21(16-23)5-3-19-8-11-24-25(17-19)31-13-12-30-24/h6-11,14-17H,2-5,12-13H2,1H3,(H,27,28)
InChIKeyRMWXPVLPWVLBBV-UHFFFAOYSA-N
XLogP4.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
CID 171715543
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 16596470
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95172560
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethylpentanoic acid
CID 62930551
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid (CID 171715350) is 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid is COc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
The InChIKey is RMWXPVLPWVLBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-29-23-15-20(4-2-18-6-9-22(10-7-18)26(27)28)14-21(16-23)5-3-19-8-11-24-25(17-19)31-13-12-30-24/h6-11,14-17H,2-5,12-13H2,1H3,(H,27,28).
What are the key properties of 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid?
4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid is sourced from PubChem (CID 171715350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).