4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid

C26H26O6 — CID 171715619

IUPAC4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)c(CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C26H26O6/c1-29-23-14-20(10-5-17-3-8-19(9-4-17)26(27)28)21(15-24(23)30-2)11-6-18-7-12-22-25(13-18)32-16-31-22/h3-4,7-9,12-15H,5-6,10-11,16H2,1-2H3,(H,27,28)
InChIKeyFQGNFMZQBIXVHI-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.70
Rot. Bonds9

About 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid

4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid (PubChem CID 171715619) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
PubChem CID171715619
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)c(CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C26H26O6/c1-29-23-14-20(10-5-17-3-8-19(9-4-17)26(27)28)21(15-24(23)30-2)11-6-18-7-12-22-25(13-18)32-16-31-22/h3-4,7-9,12-15H,5-6,10-11,16H2,1-2H3,(H,27,28)
InChIKeyFQGNFMZQBIXVHI-UHFFFAOYSA-N
XLogP4.70
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715350
6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
CID 171715543
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid (CID 171715619) is 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid is COc1cc(CCc2ccc(C(=O)O)cc2)c(CCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid?
The InChIKey is FQGNFMZQBIXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-29-23-14-20(10-5-17-3-8-19(9-4-17)26(27)28)21(15-24(23)30-2)11-6-18-7-12-22-25(13-18)32-16-31-22/h3-4,7-9,12-15H,5-6,10-11,16H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid?
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid has a molecular weight of 434.49 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid is sourced from PubChem (CID 171715619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).