1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one

C16H19ClO3 — CID 43340577

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H19ClO3/c17-13-10-16-15(19-7-8-20-16)9-12(13)14(18)6-5-11-3-1-2-4-11/h9-11H,1-8H2
InChIKeyNKMRNQJMQBUTFL-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.26
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one (PubChem CID 43340577) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
PubChem CID43340577
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H19ClO3/c17-13-10-16-15(19-7-8-20-16)9-12(13)14(18)6-5-11-3-1-2-4-11/h9-11H,1-8H2
InChIKeyNKMRNQJMQBUTFL-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one (CID 43340577) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one?
The InChIKey is NKMRNQJMQBUTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c17-13-10-16-15(19-7-8-20-16)9-12(13)14(18)6-5-11-3-1-2-4-11/h9-11H,1-8H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one has a molecular weight of 294.78 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one is sourced from PubChem (CID 43340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).