2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid

C17H16O5 — CID 82140726

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16O5/c1-20-13-5-2-11(3-6-13)8-14(17(18)19)12-4-7-15-16(9-12)22-10-21-15/h2-7,9,14H,8,10H2,1H3,(H,18,19)
InChIKeyUMFJSRXKXWEXIE-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.83
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid

2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 82140726) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
PubChem CID82140726
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16O5/c1-20-13-5-2-11(3-6-13)8-14(17(18)19)12-4-7-15-16(9-12)22-10-21-15/h2-7,9,14H,8,10H2,1H3,(H,18,19)
InChIKeyUMFJSRXKXWEXIE-UHFFFAOYSA-N
XLogP2.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(3-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)propanoic acid
CID 83950889
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid (CID 82140726) is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid is COc1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is UMFJSRXKXWEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-13-5-2-11(3-6-13)8-14(17(18)19)12-4-7-15-16(9-12)22-10-21-15/h2-7,9,14H,8,10H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 82140726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).