3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid

C15H17ClO4 — CID 117478025

IUPAC3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
SMILESCCc1c(C(CC(=O)O)C2CC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C15H17ClO4/c1-2-9-11(10(6-13(17)18)8-3-4-8)5-12(16)15-14(9)19-7-20-15/h5,8,10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyREVMFLKTBZRAMX-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.60
Rot. Bonds5

About 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid

3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid (PubChem CID 117478025) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
PubChem CID117478025
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
SMILESCCc1c(C(CC(=O)O)C2CC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C15H17ClO4/c1-2-9-11(10(6-13(17)18)8-3-4-8)5-12(16)15-14(9)19-7-20-15/h5,8,10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyREVMFLKTBZRAMX-UHFFFAOYSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117454351
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
CID 84690721
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-3-cyclopropylpropanoic acid
CID 117478149
3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117410116
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
CID 117481088
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
CID 117478019
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid (CID 117478025) is 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid is CCc1c(C(CC(=O)O)C2CC2)cc(Cl)c2c1OCO2.
What is the InChIKey of 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
The InChIKey is REVMFLKTBZRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-2-9-11(10(6-13(17)18)8-3-4-8)5-12(16)15-14(9)19-7-20-15/h5,8,10H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117478025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).