3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

C15H19ClO4 — CID 117481166

IUPAC3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)c1c(CC(C)(C)C(=O)O)cc(Cl)c2c1OCO2
InChIInChI=1S/C15H19ClO4/c1-8(2)11-9(6-15(3,4)14(17)18)5-10(16)12-13(11)20-7-19-12/h5,8H,6-7H2,1-4H3,(H,17,18)
InChIKeyMMLLHGGONJUCFS-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.85
Rot. Bonds4

About 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117481166) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117481166
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)c1c(CC(C)(C)C(=O)O)cc(Cl)c2c1OCO2
InChIInChI=1S/C15H19ClO4/c1-8(2)11-9(6-15(3,4)14(17)18)5-10(16)12-13(11)20-7-19-12/h5,8H,6-7H2,1-4H3,(H,17,18)
InChIKeyMMLLHGGONJUCFS-UHFFFAOYSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic 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

2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117395128
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117495569
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117397778
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (CID 117481166) is 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is CC(C)c1c(CC(C)(C)C(=O)O)cc(Cl)c2c1OCO2.
What is the InChIKey of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is MMLLHGGONJUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-8(2)11-9(6-15(3,4)14(17)18)5-10(16)12-13(11)20-7-19-12/h5,8H,6-7H2,1-4H3,(H,17,18).
What are the key properties of 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117481166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).