4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid

C12H13ClO5 — CID 117434316

IUPAC4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
SMILESCOc1c(CCCC(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H13ClO5/c1-16-11-7(3-2-4-9(14)15)5-8-12(10(11)13)18-6-17-8/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeyLJONSBBOYSQGJF-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.48
Rot. Bonds5

About 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid

4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 117434316) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID117434316
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
SMILESCOc1c(CCCC(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H13ClO5/c1-16-11-7(3-2-4-9(14)15)5-8-12(10(11)13)18-6-17-8/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeyLJONSBBOYSQGJF-UHFFFAOYSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
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
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid (CID 117434316) is 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid is COc1c(CCCC(=O)O)cc2c(c1Cl)OCO2.
What is the InChIKey of 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is LJONSBBOYSQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-16-11-7(3-2-4-9(14)15)5-8-12(10(11)13)18-6-17-8/h5H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 272.68 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 117434316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).