4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid

C12H13ClO4 — CID 117394971

IUPAC4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
SMILESO=C(O)CCCc1c(Cl)ccc2c1COCO2
InChIInChI=1S/C12H13ClO4/c13-10-4-5-11-9(6-16-7-17-11)8(10)2-1-3-12(14)15/h4-5H,1-3,6-7H2,(H,14,15)
InChIKeyXQQVCTFOFMKJNY-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.61
Rot. Bonds4

About 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid

4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid (PubChem CID 117394971) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
PubChem CID117394971
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
SMILESO=C(O)CCCc1c(Cl)ccc2c1COCO2
InChIInChI=1S/C12H13ClO4/c13-10-4-5-11-9(6-16-7-17-11)8(10)2-1-3-12(14)15/h4-5H,1-3,6-7H2,(H,14,15)
InChIKeyXQQVCTFOFMKJNY-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
CID 117356145
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-(6-fluoro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117302756
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid
CID 10282363
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid?
The IUPAC name of 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid (CID 117394971) is 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid.
What is the SMILES notation for 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid?
The canonical SMILES for 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid is O=C(O)CCCc1c(Cl)ccc2c1COCO2.
What is the InChIKey of 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid?
The InChIKey is XQQVCTFOFMKJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c13-10-4-5-11-9(6-16-7-17-11)8(10)2-1-3-12(14)15/h4-5H,1-3,6-7H2,(H,14,15).
What are the key properties of 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid?
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid is sourced from PubChem (CID 117394971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).