[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate

C20H21N3O8 — CID 70470938

IUPAC[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate
SMILESCc1nc(C)c(OC(=O)OC(C)C)c(-c2cccc3nonc23)c1OC(=O)OCCO
InChIInChI=1S/C20H21N3O8/c1-10(2)28-20(26)30-18-12(4)21-11(3)17(29-19(25)27-9-8-24)15(18)13-6-5-7-14-16(13)23-31-22-14/h5-7,10,24H,8-9H2,1-4H3
InChIKeyMIWDSIDCEMBVLA-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.33
Rot. Bonds6

About [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate

[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate (PubChem CID 70470938) has the molecular formula C20H21N3O8 and a molecular weight of 431.40 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate
PubChem CID70470938
Molecular FormulaC20H21N3O8
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate
SMILESCc1nc(C)c(OC(=O)OC(C)C)c(-c2cccc3nonc23)c1OC(=O)OCCO
InChIInChI=1S/C20H21N3O8/c1-10(2)28-20(26)30-18-12(4)21-11(3)17(29-19(25)27-9-8-24)15(18)13-6-5-7-14-16(13)23-31-22-14/h5-7,10,24H,8-9H2,1-4H3
InChIKeyMIWDSIDCEMBVLA-UHFFFAOYSA-N
XLogP3.33
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate with MolForge

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Related Compounds

[5-(2-hydroxyethoxycarbonyloxy)-4-(2-methoxyphenyl)-2,6-dimethyl-3-pyridinyl] methyl carbonate
CID 70473809
[5-ethoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3-pyridinyl] 2-hydroxyethyl carbonate
CID 70474794
5-O-methyl 3-O-propan-2-yl 2-(2-aminoethoxymethyl)-4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4713282
4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
CID 67905307
N-(2,1,3-benzoxadiazol-4-yl)acetamide
CID 585399
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189
diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470918
[5-(2-methoxyethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 67879819
4-methyl-2,1,3-benzoxadiazole;propane
CID 90802808
N-(2,1,3-benzoxadiazol-4-ylmethylideneamino)naphthalene-1-carboxamide
CID 1070609
dimethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470963
[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70599384

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate?
The IUPAC name of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate (CID 70470938) is [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate.
What is the SMILES notation for [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate?
The canonical SMILES for [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate is Cc1nc(C)c(OC(=O)OC(C)C)c(-c2cccc3nonc23)c1OC(=O)OCCO.
What is the InChIKey of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate?
The InChIKey is MIWDSIDCEMBVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8/c1-10(2)28-20(26)30-18-12(4)21-11(3)17(29-19(25)27-9-8-24)15(18)13-6-5-7-14-16(13)23-31-22-14/h5-7,10,24H,8-9H2,1-4H3.
What are the key properties of [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate?
[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate has a molecular weight of 431.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate is sourced from PubChem (CID 70470938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).