1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid

C14H15ClO4 — CID 117454296

IUPAC1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(Cl)cc3c2OCOC3)CCCC1
InChIInChI=1S/C14H15ClO4/c15-10-5-9-7-18-8-19-12(9)11(6-10)14(13(16)17)3-1-2-4-14/h5-6H,1-4,7-8H2,(H,16,17)
InChIKeyVWGIIKJEVGFRGM-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.10
Rot. Bonds2

About 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid

1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid (PubChem CID 117454296) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
PubChem CID117454296
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(Cl)cc3c2OCOC3)CCCC1
InChIInChI=1S/C14H15ClO4/c15-10-5-9-7-18-8-19-12(9)11(6-10)14(13(16)17)3-1-2-4-14/h5-6H,1-4,7-8H2,(H,16,17)
InChIKeyVWGIIKJEVGFRGM-UHFFFAOYSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
CID 117498058
2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117425149
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384
1-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117410085
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid (CID 117454296) is 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2cc(Cl)cc3c2OCOC3)CCCC1.
What is the InChIKey of 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid?
The InChIKey is VWGIIKJEVGFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c15-10-5-9-7-18-8-19-12(9)11(6-10)14(13(16)17)3-1-2-4-14/h5-6H,1-4,7-8H2,(H,16,17).
What are the key properties of 1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid?
1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid has a molecular weight of 282.72 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-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117454296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).