2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate

C22H24N2O10 — CID 70471352

IUPAC2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
SMILESCC(=O)OCCOC(=O)Oc1c(C)nc(C)c(OC(=O)OC(C)C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O10/c1-12(2)32-22(27)34-20-14(4)23-13(3)19(33-21(26)31-10-9-30-15(5)25)18(20)16-7-6-8-17(11-16)24(28)29/h6-8,11-12H,9-10H2,1-5H3
InChIKeyFHIHRYUVDKFQTR-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.28
Rot. Bonds8

About 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate

2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate (PubChem CID 70471352) has the molecular formula C22H24N2O10 and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate.

Molecular Properties

Compound Name2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
PubChem CID70471352
Molecular FormulaC22H24N2O10
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
SMILESCC(=O)OCCOC(=O)Oc1c(C)nc(C)c(OC(=O)OC(C)C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O10/c1-12(2)32-22(27)34-20-14(4)23-13(3)19(33-21(26)31-10-9-30-15(5)25)18(20)16-7-6-8-17(11-16)24(28)29/h6-8,11-12H,9-10H2,1-5H3
InChIKeyFHIHRYUVDKFQTR-UHFFFAOYSA-N
XLogP4.28
TPSA153.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10410253
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10316994
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate
CID 57064763
5-O-(2-methoxy-2-oxoethyl) 3-O-propan-2-yl 2-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 91748590
[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyloxy-3-pyridinyl] 2-hydroxyethyl carbonate
CID 70470938
ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229151
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate?
The IUPAC name of 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate (CID 70471352) is 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate.
What is the SMILES notation for 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate?
The canonical SMILES for 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate is CC(=O)OCCOC(=O)Oc1c(C)nc(C)c(OC(=O)OC(C)C)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate?
The InChIKey is FHIHRYUVDKFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O10/c1-12(2)32-22(27)34-20-14(4)23-13(3)19(33-21(26)31-10-9-30-15(5)25)18(20)16-7-6-8-17(11-16)24(28)29/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate?
2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate has a molecular weight of 476.44 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate is sourced from PubChem (CID 70471352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).