6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine

C18H17ClO2 — CID 63433972

IUPAC6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1ccc2c(c1)OCCO2)C1(c2ccccc2)CC1
InChIInChI=1S/C18H17ClO2/c19-17(18(8-9-18)14-4-2-1-3-5-14)13-6-7-15-16(12-13)21-11-10-20-15/h1-7,12,17H,8-11H2
InChIKeyXMLZPPOIIAOUSZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.47
Rot. Bonds3

About 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433972) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63433972
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1ccc2c(c1)OCCO2)C1(c2ccccc2)CC1
InChIInChI=1S/C18H17ClO2/c19-17(18(8-9-18)14-4-2-1-3-5-14)13-6-7-15-16(12-13)21-11-10-20-15/h1-7,12,17H,8-11H2
InChIKeyXMLZPPOIIAOUSZ-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[chloro-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
CID 55197558
1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene
CID 63435342
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
6-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434010
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63433972) is 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine is ClC(c1ccc2c(c1)OCCO2)C1(c2ccccc2)CC1.
What is the InChIKey of 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is XMLZPPOIIAOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2/c19-17(18(8-9-18)14-4-2-1-3-5-14)13-6-7-15-16(12-13)21-11-10-20-15/h1-7,12,17H,8-11H2.
What are the key properties of 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 300.79 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(1-phenylcyclopropyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).