3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid

C14H16O4 — CID 117373286

IUPAC3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCOC2)C1CC1
InChIInChI=1S/C14H16O4/c15-14(16)6-12(9-1-2-9)10-3-4-11-7-17-8-18-13(11)5-10/h3-5,9,12H,1-2,6-8H2,(H,15,16)
InChIKeyBMXJGTXTUNOMJG-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.52
Rot. Bonds4

About 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid

3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid (PubChem CID 117373286) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
PubChem CID117373286
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCOC2)C1CC1
InChIInChI=1S/C14H16O4/c15-14(16)6-12(9-1-2-9)10-3-4-11-7-17-8-18-13(11)5-10/h3-5,9,12H,1-2,6-8H2,(H,15,16)
InChIKeyBMXJGTXTUNOMJG-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)propanoic acid
CID 117431438
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
3-cyclopropyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
CID 117436278
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
CID 117410987
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319

Frequently Asked Questions

What is the IUPAC name of 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid (CID 117373286) is 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1ccc2c(c1)OCOC2)C1CC1.
What is the InChIKey of 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
The InChIKey is BMXJGTXTUNOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-14(16)6-12(9-1-2-9)10-3-4-11-7-17-8-18-13(11)5-10/h3-5,9,12H,1-2,6-8H2,(H,15,16).
What are the key properties of 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117373286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).