4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid

C16H19ClO4 — CID 117495627

IUPAC4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
SMILESCC1Cc2c(CCCC(=O)O)c3c(c(Cl)c2O1)CC(C)O3
InChIInChI=1S/C16H19ClO4/c1-8-6-11-10(4-3-5-13(18)19)15-12(7-9(2)20-15)14(17)16(11)21-8/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyICQCLLMNUJKQQP-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.39
Rot. Bonds4

About 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid

4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid (PubChem CID 117495627) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
PubChem CID117495627
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
SMILESCC1Cc2c(CCCC(=O)O)c3c(c(Cl)c2O1)CC(C)O3
InChIInChI=1S/C16H19ClO4/c1-8-6-11-10(4-3-5-13(18)19)15-12(7-9(2)20-15)14(17)16(11)21-8/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyICQCLLMNUJKQQP-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid?
The IUPAC name of 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid (CID 117495627) is 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid.
What is the SMILES notation for 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid?
The canonical SMILES for 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid is CC1Cc2c(CCCC(=O)O)c3c(c(Cl)c2O1)CC(C)O3.
What is the InChIKey of 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid?
The InChIKey is ICQCLLMNUJKQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-8-6-11-10(4-3-5-13(18)19)15-12(7-9(2)20-15)14(17)16(11)21-8/h8-9H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid?
4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid is sourced from PubChem (CID 117495627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).