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

C12H13ClO5 — CID 117434365

IUPAC3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCOc1cc2c(c(CCC(=O)O)c1Cl)OCCO2
InChIInChI=1S/C12H13ClO5/c1-16-8-6-9-12(18-5-4-17-9)7(11(8)13)2-3-10(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyXGZARZLERINXPW-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.14
Rot. Bonds4

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

3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117434365) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117434365
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCOc1cc2c(c(CCC(=O)O)c1Cl)OCCO2
InChIInChI=1S/C12H13ClO5/c1-16-8-6-9-12(18-5-4-17-9)7(11(8)13)2-3-10(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyXGZARZLERINXPW-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

2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 117397885
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
methyl 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetate
CID 117466340
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 117392263
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117430623

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117434365) is 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is COc1cc2c(c(CCC(=O)O)c1Cl)OCCO2.
What is the InChIKey of 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is XGZARZLERINXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-16-8-6-9-12(18-5-4-17-9)7(11(8)13)2-3-10(14)15/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-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-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117434365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).