[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone

C24H22O6 — CID 45490382

IUPAC[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
SMILESO=C(c1cc2c(cc1-c1cc3c(cc1C(=O)C1CC1)OCCO3)OCCO2)C1CC1
InChIInChI=1S/C24H22O6/c25-23(13-1-2-13)17-11-21-19(27-5-7-29-21)9-15(17)16-10-20-22(30-8-6-28-20)12-18(16)24(26)14-3-4-14/h9-14H,1-8H2
InChIKeyUUNKRMSVEYFFAC-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.08
Rot. Bonds5

About [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone

[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone (PubChem CID 45490382) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
PubChem CID45490382
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
SMILESO=C(c1cc2c(cc1-c1cc3c(cc1C(=O)C1CC1)OCCO3)OCCO2)C1CC1
InChIInChI=1S/C24H22O6/c25-23(13-1-2-13)17-11-21-19(27-5-7-29-21)9-15(17)16-10-20-22(30-8-6-28-20)12-18(16)24(26)14-3-4-14/h9-14H,1-8H2
InChIKeyUUNKRMSVEYFFAC-UHFFFAOYSA-N
XLogP4.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone?
The IUPAC name of [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone (CID 45490382) is [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone.
What is the SMILES notation for [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone?
The canonical SMILES for [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone is O=C(c1cc2c(cc1-c1cc3c(cc1C(=O)C1CC1)OCCO3)OCCO2)C1CC1.
What is the InChIKey of [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone?
The InChIKey is UUNKRMSVEYFFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c25-23(13-1-2-13)17-11-21-19(27-5-7-29-21)9-15(17)16-10-20-22(30-8-6-28-20)12-18(16)24(26)14-3-4-14/h9-14H,1-8H2.
What are the key properties of [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone?
[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone has a molecular weight of 406.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone is sourced from PubChem (CID 45490382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).