2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid

C22H16O8 — CID 67621114

IUPAC2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
SMILESO=C(O)Cc1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cccc2c1OCO2
InChIInChI=1S/C22H16O8/c23-21(24)10-14-15(29-13-7-8-17-20(9-13)27-11-25-17)3-1-4-16(14)30-19-6-2-5-18-22(19)28-12-26-18/h1-9H,10-12H2,(H,23,24)
InChIKeyASOMTEMPXWPQSN-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid

2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid (PubChem CID 67621114) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
PubChem CID67621114
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Name2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
SMILESO=C(O)Cc1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cccc2c1OCO2
InChIInChI=1S/C22H16O8/c23-21(24)10-14-15(29-13-7-8-17-20(9-13)27-11-25-17)3-1-4-16(14)30-19-6-2-5-18-22(19)28-12-26-18/h1-9H,10-12H2,(H,23,24)
InChIKeyASOMTEMPXWPQSN-UHFFFAOYSA-N
XLogP4.36
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile
CID 70190784
3-(1,3-benzodioxol-4-yloxy)benzoic acid
CID 57291744
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
1-[2-(1,3-benzodioxol-5-yloxy)phenyl]-N-methylmethanamine
CID 43282413
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid (CID 67621114) is 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid is O=C(O)Cc1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cccc2c1OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid?
The InChIKey is ASOMTEMPXWPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c23-21(24)10-14-15(29-13-7-8-17-20(9-13)27-11-25-17)3-1-4-16(14)30-19-6-2-5-18-22(19)28-12-26-18/h1-9H,10-12H2,(H,23,24).
What are the key properties of 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid?
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid has a molecular weight of 408.36 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid is sourced from PubChem (CID 67621114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).