2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid

C12H11ClO5 — CID 104545039

IUPAC2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C12H11ClO5/c13-8-3-7-1-2-18-12(7)9(4-8)10(14)5-17-6-11(15)16/h3-4H,1-2,5-6H2,(H,15,16)
InChIKeyGZRGBEHSSMYQGT-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.56
Rot. Bonds5

About 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid

2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid (PubChem CID 104545039) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid
PubChem CID104545039
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C12H11ClO5/c13-8-3-7-1-2-18-12(7)9(4-8)10(14)5-17-6-11(15)16/h3-4H,1-2,5-6H2,(H,15,16)
InChIKeyGZRGBEHSSMYQGT-UHFFFAOYSA-N
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
CID 105400931
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylphenyl)ethanone
CID 104544807
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103162590
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(2,4-difluorophenyl)ethanone
CID 104544722
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-methoxyphenyl)ethanone
CID 104544556
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-cycloheptylmethanone
CID 113425372
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(oxan-2-yl)methanone
CID 104544537
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,4,6-trimethylphenyl)methanone
CID 104544697
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-methylphenyl)ethanone
CID 115796449
N-[[4-(2-amino-2-oxoethyl)cyclohexyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 167789826
2-[1-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethyl]cyclopentyl]acetic acid
CID 104546079

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid (CID 104545039) is 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid?
The InChIKey is GZRGBEHSSMYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c13-8-3-7-1-2-18-12(7)9(4-8)10(14)5-17-6-11(15)16/h3-4H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid?
2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid has a molecular weight of 270.67 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 104545039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).