1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid

C13H11ClO4 — CID 117420629

IUPAC1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)c(Cl)c2ccoc12
InChIInChI=1S/C13H11ClO4/c1-17-9-6-8(13(3-4-13)12(15)16)10(14)7-2-5-18-11(7)9/h2,5-6H,3-4H2,1H3,(H,15,16)
InChIKeyJZCTVOCALNFXEX-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.21
Rot. Bonds3

About 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid

1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117420629) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117420629
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)c(Cl)c2ccoc12
InChIInChI=1S/C13H11ClO4/c1-17-9-6-8(13(3-4-13)12(15)16)10(14)7-2-5-18-11(7)9/h2,5-6H,3-4H2,1H3,(H,15,16)
InChIKeyJZCTVOCALNFXEX-UHFFFAOYSA-N
XLogP3.21
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropyl]acetic acid
CID 117450627
4-chloro-7-methoxy-1-benzofuran-5-carboxylic acid
CID 117325855
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
2-amino-2-(4-chloro-7-methoxy-1-benzofuran-5-yl)acetic acid
CID 117392007
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
2-amino-1-(4-chloro-7-methoxy-1-benzofuran-5-yl)ethanone
CID 117351723
3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117454306
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394900
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid (CID 117420629) is 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid is COc1cc(C2(C(=O)O)CC2)c(Cl)c2ccoc12.
What is the InChIKey of 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is JZCTVOCALNFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-17-9-6-8(13(3-4-13)12(15)16)10(14)7-2-5-18-11(7)9/h2,5-6H,3-4H2,1H3,(H,15,16).
What are the key properties of 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid?
1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117420629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).