(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate

C23H22N2O5 — CID 167976127

IUPAC(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate
SMILESO=C(CCCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H22N2O5/c26-20(18-6-9-21-22(14-18)29-13-12-28-21)2-1-3-23(27)30-15-17-4-7-19(8-5-17)25-11-10-24-16-25/h4-11,14,16H,1-3,12-13,15H2
InChIKeyXZGKMMWXMGGVQX-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.74
Rot. Bonds8

About (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate

(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate (PubChem CID 167976127) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate.

Molecular Properties

Compound Name(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate
PubChem CID167976127
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate
SMILESO=C(CCCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H22N2O5/c26-20(18-6-9-21-22(14-18)29-13-12-28-21)2-1-3-23(27)30-15-17-4-7-19(8-5-17)25-11-10-24-16-25/h4-11,14,16H,1-3,12-13,15H2
InChIKeyXZGKMMWXMGGVQX-UHFFFAOYSA-N
XLogP3.74
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
(4-imidazol-1-ylphenyl)methyl 4-(3-fluoro-4-hydroxyphenyl)butanoate
CID 167875041
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
(6-imidazol-1-yl-3-pyridinyl)methyl 4-(3,4-dichlorophenyl)butanoate
CID 166227770
3-O-[[24-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 102302866
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate?
The IUPAC name of (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate (CID 167976127) is (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate.
What is the SMILES notation for (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate?
The canonical SMILES for (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate is O=C(CCCC(=O)c1ccc2c(c1)OCCO2)OCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate?
The InChIKey is XZGKMMWXMGGVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c26-20(18-6-9-21-22(14-18)29-13-12-28-21)2-1-3-23(27)30-15-17-4-7-19(8-5-17)25-11-10-24-16-25/h4-11,14,16H,1-3,12-13,15H2.
What are the key properties of (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate?
(4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate has a molecular weight of 406.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-ylphenyl)methyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoate is sourced from PubChem (CID 167976127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).