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

C12H13ClO5 — CID 117434314

IUPAC4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
SMILESO=C(O)CCCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C12H13ClO5/c13-10-11(16)7(2-1-3-9(14)15)6-8-12(10)18-5-4-17-8/h6,16H,1-5H2,(H,14,15)
InChIKeyYIGKBMFONCXARM-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.22
Rot. Bonds4

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

4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid (PubChem CID 117434314) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
PubChem CID117434314
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
SMILESO=C(O)CCCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C12H13ClO5/c13-10-11(16)7(2-1-3-9(14)15)6-8-12(10)18-5-4-17-8/h6,16H,1-5H2,(H,14,15)
InChIKeyYIGKBMFONCXARM-UHFFFAOYSA-N
XLogP2.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117366479
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
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-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid?
The IUPAC name of 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid (CID 117434314) is 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid?
The canonical SMILES for 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid is O=C(O)CCCc1cc2c(c(Cl)c1O)OCCO2.
What is the InChIKey of 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid?
The InChIKey is YIGKBMFONCXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c13-10-11(16)7(2-1-3-9(14)15)6-8-12(10)18-5-4-17-8/h6,16H,1-5H2,(H,14,15).
What are the key properties of 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid?
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid has a molecular weight of 272.68 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid is sourced from PubChem (CID 117434314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).