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

C12H13ClO5 — CID 117434366

IUPAC3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)cc2c(c1Cl)OCCO2
InChIInChI=1S/C12H13ClO5/c1-16-11-7(2-3-9(14)15)6-8-12(10(11)13)18-5-4-17-8/h6H,2-5H2,1H3,(H,14,15)
InChIKeyAQFSYBSHDYREHG-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.14
Rot. Bonds4

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

3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (PubChem CID 117434366) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
PubChem CID117434366
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)cc2c(c1Cl)OCCO2
InChIInChI=1S/C12H13ClO5/c1-16-11-7(2-3-9(14)15)6-8-12(10(11)13)18-5-4-17-8/h6H,2-5H2,1H3,(H,14,15)
InChIKeyAQFSYBSHDYREHG-UHFFFAOYSA-N
XLogP2.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (CID 117434366) is 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is COc1c(CCC(=O)O)cc2c(c1Cl)OCCO2.
What is the InChIKey of 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The InChIKey is AQFSYBSHDYREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-16-11-7(2-3-9(14)15)6-8-12(10(11)13)18-5-4-17-8/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid has a molecular weight of 272.68 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117434366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).