4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid

C13H15ClO4 — CID 117429741

IUPAC4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)c(Cl)c2c1OCC2
InChIInChI=1S/C13H15ClO4/c1-17-10-7-8(3-2-4-11(15)16)12(14)9-5-6-18-13(9)10/h7H,2-6H2,1H3,(H,15,16)
InChIKeyAITHDDLZBDKPSR-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.69
Rot. Bonds5

About 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid

4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid (PubChem CID 117429741) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
PubChem CID117429741
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)c(Cl)c2c1OCC2
InChIInChI=1S/C13H15ClO4/c1-17-10-7-8(3-2-4-11(15)16)12(14)9-5-6-18-13(9)10/h7H,2-6H2,1H3,(H,15,16)
InChIKeyAITHDDLZBDKPSR-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 117358684
(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 117305849
1-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-2-ol
CID 117358761
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 117458127
1-[(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine
CID 117454644
4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 117275802
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 117461046

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid (CID 117429741) is 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid is COc1cc(CCCC(=O)O)c(Cl)c2c1OCC2.
What is the InChIKey of 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The InChIKey is AITHDDLZBDKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-17-10-7-8(3-2-4-11(15)16)12(14)9-5-6-18-13(9)10/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid has a molecular weight of 270.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 117429741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).