1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid

C15H17ClO4 — CID 117477995

IUPAC1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
SMILESCc1c(C2(C(=O)O)CCC2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C15H17ClO4/c1-9-10(15(14(17)18)4-2-5-15)8-11(16)13-12(9)19-6-3-7-20-13/h8H,2-7H2,1H3,(H,17,18)
InChIKeyYUCPSDWLWGPPNE-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.32
Rot. Bonds2

About 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid

1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid (PubChem CID 117477995) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
PubChem CID117477995
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
SMILESCc1c(C2(C(=O)O)CCC2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C15H17ClO4/c1-9-10(15(14(17)18)4-2-5-15)8-11(16)13-12(9)19-6-3-7-20-13/h8H,2-7H2,1H3,(H,17,18)
InChIKeyYUCPSDWLWGPPNE-UHFFFAOYSA-N
XLogP3.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
CID 117422932
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117452423
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117495569
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422892
1-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117373353
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117493519
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid (CID 117477995) is 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid is Cc1c(C2(C(=O)O)CCC2)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid?
The InChIKey is YUCPSDWLWGPPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-9-10(15(14(17)18)4-2-5-15)8-11(16)13-12(9)19-6-3-7-20-13/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid?
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117477995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).