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

C11H11ClO5 — CID 117400199

IUPAC4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
SMILESO=C(O)CCCc1cc2c(c(Cl)c1O)OCO2
InChIInChI=1S/C11H11ClO5/c12-9-10(15)6(2-1-3-8(13)14)4-7-11(9)17-5-16-7/h4,15H,1-3,5H2,(H,13,14)
InChIKeySUVRYYJAZOTIER-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.18
Rot. Bonds4

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

4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 117400199) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID117400199
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
SMILESO=C(O)CCCc1cc2c(c(Cl)c1O)OCO2
InChIInChI=1S/C11H11ClO5/c12-9-10(15)6(2-1-3-8(13)14)4-7-11(9)17-5-16-7/h4,15H,1-3,5H2,(H,13,14)
InChIKeySUVRYYJAZOTIER-UHFFFAOYSA-N
XLogP2.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
CID 84705250
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid (CID 117400199) is 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid is O=C(O)CCCc1cc2c(c(Cl)c1O)OCO2.
What is the InChIKey of 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is SUVRYYJAZOTIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c12-9-10(15)6(2-1-3-8(13)14)4-7-11(9)17-5-16-7/h4,15H,1-3,5H2,(H,13,14).
What are the key properties of 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid?
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 258.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 117400199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).