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

C18H16O6 — CID 83954111

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16O6/c1-22-18(21)12-4-2-11(3-5-12)8-14(17(19)20)13-6-7-15-16(9-13)24-10-23-15/h2-7,9,14H,8,10H2,1H3,(H,19,20)
InChIKeyZXHZHMCVNGOBRP-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.61
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid (PubChem CID 83954111) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
PubChem CID83954111
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16O6/c1-22-18(21)12-4-2-11(3-5-12)8-14(17(19)20)13-6-7-15-16(9-13)24-10-23-15/h2-7,9,14H,8,10H2,1H3,(H,19,20)
InChIKeyZXHZHMCVNGOBRP-UHFFFAOYSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
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
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-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720724
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid (CID 83954111) is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid is COC(=O)c1ccc(CC(C(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
The InChIKey is ZXHZHMCVNGOBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-22-18(21)12-4-2-11(3-5-12)8-14(17(19)20)13-6-7-15-16(9-13)24-10-23-15/h2-7,9,14H,8,10H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 83954111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).