1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione

C22H24O7 — CID 56840387

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione
SMILESCOCCOCOc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H24O7/c1-25-9-10-26-15-29-18-4-2-3-16(13-18)19(23)6-7-20(24)17-5-8-21-22(14-17)28-12-11-27-21/h2-5,8,13-14H,6-7,9-12,15H2,1H3
InChIKeyGDIVADQVBLRGSM-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.30
Rot. Bonds11

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione (PubChem CID 56840387) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione
PubChem CID56840387
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione
SMILESCOCCOCOc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H24O7/c1-25-9-10-26-15-29-18-4-2-3-16(13-18)19(23)6-7-20(24)17-5-8-21-22(14-17)28-12-11-27-21/h2-5,8,13-14H,6-7,9-12,15H2,1H3
InChIKeyGDIVADQVBLRGSM-UHFFFAOYSA-N
XLogP3.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate
CID 175964150

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione (CID 56840387) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione is COCCOCOc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione?
The InChIKey is GDIVADQVBLRGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-25-9-10-26-15-29-18-4-2-3-16(13-18)19(23)6-7-20(24)17-5-8-21-22(14-17)28-12-11-27-21/h2-5,8,13-14H,6-7,9-12,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione has a molecular weight of 400.43 g/mol, XLogP of 3.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione is sourced from PubChem (CID 56840387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).