(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate

C22H33NO7 — CID 155794478

IUPAC(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
SMILESCCCCCCCCCCCC1OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C22H33NO7/c1-2-3-4-5-6-7-8-9-10-11-21-27-16-20(29-21)17-28-22(24)30-19-14-12-18(13-15-19)23(25)26/h12-15,20-21H,2-11,16-17H2,1H3
InChIKeyDGLLTOYEWFFTNS-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.77
Rot. Bonds14

About (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate

(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate (PubChem CID 155794478) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
PubChem CID155794478
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
SMILESCCCCCCCCCCCC1OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C22H33NO7/c1-2-3-4-5-6-7-8-9-10-11-21-27-16-20(29-21)17-28-22(24)30-19-14-12-18(13-15-19)23(25)26/h12-15,20-21H,2-11,16-17H2,1H3
InChIKeyDGLLTOYEWFFTNS-UHFFFAOYSA-N
XLogP5.77
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-2-nonyl-1,3-dioxolan-4-yl)methyl (4-nitrophenyl) carbonate
CID 155794483
decyl (4-nitrophenyl) carbonate
CID 139808256
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate?
The IUPAC name of (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate (CID 155794478) is (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate.
What is the SMILES notation for (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate?
The canonical SMILES for (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate is CCCCCCCCCCCC1OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate?
The InChIKey is DGLLTOYEWFFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7/c1-2-3-4-5-6-7-8-9-10-11-21-27-16-20(29-21)17-28-22(24)30-19-14-12-18(13-15-19)23(25)26/h12-15,20-21H,2-11,16-17H2,1H3.
What are the key properties of (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate?
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate has a molecular weight of 423.51 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate is sourced from PubChem (CID 155794478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).