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

C16H19ClO4 — CID 117495550

IUPAC1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)c1c2c(cc(Cl)c1C1(C(=O)O)CCC1)OCCO2
InChIInChI=1S/C16H19ClO4/c1-9(2)12-13(16(15(18)19)4-3-5-16)10(17)8-11-14(12)21-7-6-20-11/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyWXXUWGJZJCIHHS-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.74
Rot. Bonds3

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

1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid (PubChem CID 117495550) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
PubChem CID117495550
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)c1c2c(cc(Cl)c1C1(C(=O)O)CCC1)OCCO2
InChIInChI=1S/C16H19ClO4/c1-9(2)12-13(16(15(18)19)4-3-5-16)10(17)8-11-14(12)21-7-6-20-11/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyWXXUWGJZJCIHHS-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine
CID 117494450
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
1-(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389985
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117495569
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117477459
ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117497749
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117495294

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid (CID 117495550) is 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid is CC(C)c1c2c(cc(Cl)c1C1(C(=O)O)CCC1)OCCO2.
What is the InChIKey of 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The InChIKey is WXXUWGJZJCIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-9(2)12-13(16(15(18)19)4-3-5-16)10(17)8-11-14(12)21-7-6-20-11/h8-9H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117495550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).