2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid

C18H18O5 — CID 167983424

IUPAC2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
SMILESCOc1ccc(-c2cc3c(cc2CC(=O)O)OCCO3)cc1C
InChIInChI=1S/C18H18O5/c1-11-7-12(3-4-15(11)21-2)14-10-17-16(22-5-6-23-17)8-13(14)9-18(19)20/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyFDZJHEKNQVFGJJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.07
Rot. Bonds4

About 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid

2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid (PubChem CID 167983424) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
PubChem CID167983424
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
SMILESCOc1ccc(-c2cc3c(cc2CC(=O)O)OCCO3)cc1C
InChIInChI=1S/C18H18O5/c1-11-7-12(3-4-15(11)21-2)14-10-17-16(22-5-6-23-17)8-13(14)9-18(19)20/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyFDZJHEKNQVFGJJ-UHFFFAOYSA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82132981
2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
CID 167967871
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82301560
2-[2-(dimethylamino)-4-(4-methoxy-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180987
3-hydroxy-4-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226280
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-N-methylbenzamide
CID 39741115
2-[6,7-bis(4-methoxy-3-methylphenyl)-1,3-benzodioxol-4-yl]ethanol
CID 57197865
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
2-[4-(4-methoxy-3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069391
[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
The IUPAC name of 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid (CID 167983424) is 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
The canonical SMILES for 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid is COc1ccc(-c2cc3c(cc2CC(=O)O)OCCO3)cc1C.
What is the InChIKey of 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
The InChIKey is FDZJHEKNQVFGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-11-7-12(3-4-15(11)21-2)14-10-17-16(22-5-6-23-17)8-13(14)9-18(19)20/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid is sourced from PubChem (CID 167983424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).