3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid

C15H17ClO4 — CID 117478019

IUPAC3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
SMILESCc1c(Cl)cc2c(c1C(CC(=O)O)C1CC1)OCCO2
InChIInChI=1S/C15H17ClO4/c1-8-11(16)7-12-15(20-5-4-19-12)14(8)10(6-13(17)18)9-2-3-9/h7,9-10H,2-6H2,1H3,(H,17,18)
InChIKeyYPRIHYNSFVHBOU-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.39
Rot. Bonds4

About 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid

3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid (PubChem CID 117478019) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
PubChem CID117478019
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
SMILESCc1c(Cl)cc2c(c1C(CC(=O)O)C1CC1)OCCO2
InChIInChI=1S/C15H17ClO4/c1-8-11(16)7-12-15(20-5-4-19-12)14(8)10(6-13(17)18)9-2-3-9/h7,9-10H,2-6H2,1H3,(H,17,18)
InChIKeyYPRIHYNSFVHBOU-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117472011
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117454351
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117478025

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid (CID 117478019) is 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid is Cc1c(Cl)cc2c(c1C(CC(=O)O)C1CC1)OCCO2.
What is the InChIKey of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid?
The InChIKey is YPRIHYNSFVHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-8-11(16)7-12-15(20-5-4-19-12)14(8)10(6-13(17)18)9-2-3-9/h7,9-10H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid?
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117478019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).