1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid

C14H15ClO4 — CID 117454277

IUPAC1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
SMILESCc1c2c(cc(Cl)c1C1(C(=O)O)CCC1)OCCO2
InChIInChI=1S/C14H15ClO4/c1-8-11(14(13(16)17)3-2-4-14)9(15)7-10-12(8)19-6-5-18-10/h7H,2-6H2,1H3,(H,16,17)
InChIKeyCHQVAAFIWGHEDO-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.93
Rot. Bonds2

About 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid

1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid (PubChem CID 117454277) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
PubChem CID117454277
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
SMILESCc1c2c(cc(Cl)c1C1(C(=O)O)CCC1)OCCO2
InChIInChI=1S/C14H15ClO4/c1-8-11(14(13(16)17)3-2-4-14)9(15)7-10-12(8)19-6-5-18-10/h7H,2-6H2,1H3,(H,16,17)
InChIKeyCHQVAAFIWGHEDO-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117495550
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117454294
1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117477459
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117340100

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid (CID 117454277) is 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid is Cc1c2c(cc(Cl)c1C1(C(=O)O)CCC1)OCCO2.
What is the InChIKey of 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The InChIKey is CHQVAAFIWGHEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-8-11(14(13(16)17)3-2-4-14)9(15)7-10-12(8)19-6-5-18-10/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid has a molecular weight of 282.72 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117454277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).