2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane

C20H25N2O9P — CID 23416862

IUPAC2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
SMILESCCOP1(OCC)(OCC)OC(c2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C20H25N2O9P/c1-4-27-32(28-5-2,29-6-3)30-19(15-7-11-17(12-8-15)21(23)24)20(31-32)16-9-13-18(14-10-16)22(25)26/h7-14,19-20H,4-6H2,1-3H3
InChIKeyCGECCNAWGBWGFX-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.57
Rot. Bonds10

About 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane

2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane (PubChem CID 23416862) has the molecular formula C20H25N2O9P and a molecular weight of 468.40 g/mol. Its IUPAC name is 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane.

Molecular Properties

Compound Name2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
PubChem CID23416862
Molecular FormulaC20H25N2O9P
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
SMILESCCOP1(OCC)(OCC)OC(c2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C20H25N2O9P/c1-4-27-32(28-5-2,29-6-3)30-19(15-7-11-17(12-8-15)21(23)24)20(31-32)16-9-13-18(14-10-16)22(25)26/h7-14,19-20H,4-6H2,1-3H3
InChIKeyCGECCNAWGBWGFX-UHFFFAOYSA-N
XLogP5.57
TPSA132.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
CID 12966879
ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
CID 46188100
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538

Frequently Asked Questions

What is the IUPAC name of 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane?
The IUPAC name of 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane (CID 23416862) is 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane.
What is the SMILES notation for 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane?
The canonical SMILES for 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane is CCOP1(OCC)(OCC)OC(c2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane?
The InChIKey is CGECCNAWGBWGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O9P/c1-4-27-32(28-5-2,29-6-3)30-19(15-7-11-17(12-8-15)21(23)24)20(31-32)16-9-13-18(14-10-16)22(25)26/h7-14,19-20H,4-6H2,1-3H3.
What are the key properties of 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane?
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane has a molecular weight of 468.40 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane is sourced from PubChem (CID 23416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).