5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid

C12H10Cl2O3 — CID 55068494

IUPAC5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)oc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C12H10Cl2O3/c1-5(2)9-7-3-6(13)4-8(14)10(7)17-11(9)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyKXZRUVHUCPEVMJ-UHFFFAOYSA-N
MW273.12 g/mol
LogP4.56
Rot. Bonds2

About 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid

5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid (PubChem CID 55068494) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
PubChem CID55068494
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Name5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)oc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C12H10Cl2O3/c1-5(2)9-7-3-6(13)4-8(14)10(7)17-11(9)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyKXZRUVHUCPEVMJ-UHFFFAOYSA-N
XLogP4.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid (CID 55068494) is 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid is CC(C)c1c(C(=O)O)oc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is KXZRUVHUCPEVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-5(2)9-7-3-6(13)4-8(14)10(7)17-11(9)12(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 273.12 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 55068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).