1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid

C16H19ClO4 — CID 117495569

IUPAC1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1c(C2(C(=O)O)CCCC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C16H19ClO4/c1-9(2)12-10(16(15(18)19)5-3-4-6-16)7-11(17)13-14(12)21-8-20-13/h7,9H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyFZAMXACGCLQXBZ-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.09
Rot. Bonds3

About 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid

1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid (PubChem CID 117495569) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
PubChem CID117495569
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1c(C2(C(=O)O)CCCC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C16H19ClO4/c1-9(2)12-10(16(15(18)19)5-3-4-6-16)7-11(17)13-14(12)21-8-20-13/h7,9H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyFZAMXACGCLQXBZ-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117373358
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117495550
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117395128
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid (CID 117495569) is 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid is CC(C)c1c(C2(C(=O)O)CCCC2)cc(Cl)c2c1OCO2.
What is the InChIKey of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
The InChIKey is FZAMXACGCLQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-9(2)12-10(16(15(18)19)5-3-4-6-16)7-11(17)13-14(12)21-8-20-13/h7,9H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117495569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).