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

C16H17ClO4 — CID 117493605

IUPAC1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid
SMILESCC1Cc2c(c(Cl)c3c(c2C2(C(=O)O)CC2)OC(C)C3)O1
InChIInChI=1S/C16H17ClO4/c1-7-5-9-11(16(3-4-16)15(18)19)13-10(6-8(2)20-13)12(17)14(9)21-7/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyWCFBNRVABHSKOE-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.10
Rot. Bonds2

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

1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid (PubChem CID 117493605) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid
PubChem CID117493605
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid
SMILESCC1Cc2c(c(Cl)c3c(c2C2(C(=O)O)CC2)OC(C)C3)O1
InChIInChI=1S/C16H17ClO4/c1-7-5-9-11(16(3-4-16)15(18)19)13-10(6-8(2)20-13)12(17)14(9)21-7/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyWCFBNRVABHSKOE-UHFFFAOYSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid (CID 117493605) is 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid is CC1Cc2c(c(Cl)c3c(c2C2(C(=O)O)CC2)OC(C)C3)O1.
What is the InChIKey of 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid?
The InChIKey is WCFBNRVABHSKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-7-5-9-11(16(3-4-16)15(18)19)13-10(6-8(2)20-13)12(17)14(9)21-7/h7-8H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid?
1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid has a molecular weight of 308.76 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117493605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).