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

C20H24N2O9 — CID 70471189

IUPAC[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
SMILESCC1=C(OC(=O)OCCO)C(c2ccc([N+](=O)[O-])cc2)C(OC(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C20H24N2O9/c1-11(2)29-20(25)31-18-13(4)21-12(3)17(30-19(24)28-10-9-23)16(18)14-5-7-15(8-6-14)22(26)27/h5-8,11,16,21,23H,9-10H2,1-4H3
InChIKeyYOJNJHHYIGEDLM-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.45
Rot. Bonds7

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

[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate (PubChem CID 70471189) has the molecular formula C20H24N2O9 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
PubChem CID70471189
Molecular FormulaC20H24N2O9
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
SMILESCC1=C(OC(=O)OCCO)C(c2ccc([N+](=O)[O-])cc2)C(OC(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C20H24N2O9/c1-11(2)29-20(25)31-18-13(4)21-12(3)17(30-19(24)28-10-9-23)16(18)14-5-7-15(8-6-14)22(26)27/h5-8,11,16,21,23H,9-10H2,1-4H3
InChIKeyYOJNJHHYIGEDLM-UHFFFAOYSA-N
XLogP3.45
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70555762
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
CID 102294111
[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
CID 70388119
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
CID 70567380
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate?
The IUPAC name of [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate (CID 70471189) is [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate.
What is the SMILES notation for [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate?
The canonical SMILES for [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate is CC1=C(OC(=O)OCCO)C(c2ccc([N+](=O)[O-])cc2)C(OC(=O)OC(C)C)=C(C)N1.
What is the InChIKey of [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate?
The InChIKey is YOJNJHHYIGEDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O9/c1-11(2)29-20(25)31-18-13(4)21-12(3)17(30-19(24)28-10-9-23)16(18)14-5-7-15(8-6-14)22(26)27/h5-8,11,16,21,23H,9-10H2,1-4H3.
What are the key properties of [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate?
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate has a molecular weight of 436.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate is sourced from PubChem (CID 70471189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).