5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one

C26H25ClN2O6 — CID 92761669

IUPAC5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1
InChIInChI=1S/C26H25ClN2O6/c27-20-6-2-1-5-18(20)15-33-24-16-32-19(13-21(24)30)14-28-9-11-29(12-10-28)26(31)25-17-34-22-7-3-4-8-23(22)35-25/h1-8,13,16,25H,9-12,14-15,17H2/t25-/m1/s1
InChIKeyDDRGOHZVSNMTLA-RUZDIDTESA-N
MW496.95 g/mol
LogP3.36
Rot. Bonds6

About 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one

5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 92761669) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID92761669
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1
InChIInChI=1S/C26H25ClN2O6/c27-20-6-2-1-5-18(20)15-33-24-16-32-19(13-21(24)30)14-28-9-11-29(12-10-28)26(31)25-17-34-22-7-3-4-8-23(22)35-25/h1-8,13,16,25H,9-12,14-15,17H2/t25-/m1/s1
InChIKeyDDRGOHZVSNMTLA-RUZDIDTESA-N
XLogP3.36
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92762143
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46103641
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 98414262
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 92760992
5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084044
2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 46084049
5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 46084039
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42986304

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one (CID 92761669) is 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one is O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1.
What is the InChIKey of 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is DDRGOHZVSNMTLA-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25ClN2O6/c27-20-6-2-1-5-18(20)15-33-24-16-32-19(13-21(24)30)14-28-9-11-29(12-10-28)26(31)25-17-34-22-7-3-4-8-23(22)35-25/h1-8,13,16,25H,9-12,14-15,17H2/t25-/m1/s1.
What are the key properties of 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 496.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 92761669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).