bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate

C27H24N2O13 — CID 87357989

IUPACbis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate
SMILESCCCc1oc(=O)oc1C(OC(=O)OC(c1ccc([N+](=O)[O-])cc1)c1oc(=O)oc1CCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N2O13/c1-3-5-19-23(41-25(30)37-19)21(15-7-11-17(12-8-15)28(33)34)39-27(32)40-22(16-9-13-18(14-10-16)29(35)36)24-20(6-4-2)38-26(31)42-24/h7-14,21-22H,3-6H2,1-2H3
InChIKeyIQMAIHKCICIRPN-UHFFFAOYSA-N
MW584.49 g/mol
LogP5.53
Rot. Bonds12

About bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate

bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate (PubChem CID 87357989) has the molecular formula C27H24N2O13 and a molecular weight of 584.49 g/mol. Its IUPAC name is bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate
PubChem CID87357989
Molecular FormulaC27H24N2O13
Molecular Weight584.49 g/mol
Exact Mass584.13
IUPAC Namebis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate
SMILESCCCc1oc(=O)oc1C(OC(=O)OC(c1ccc([N+](=O)[O-])cc1)c1oc(=O)oc1CCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N2O13/c1-3-5-19-23(41-25(30)37-19)21(15-7-11-17(12-8-15)28(33)34)39-27(32)40-22(16-9-13-18(14-10-16)29(35)36)24-20(6-4-2)38-26(31)42-24/h7-14,21-22H,3-6H2,1-2H3
InChIKeyIQMAIHKCICIRPN-UHFFFAOYSA-N
XLogP5.53
TPSA208.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate
CID 156689882
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate?
The IUPAC name of bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate (CID 87357989) is bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate.
What is the SMILES notation for bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate?
The canonical SMILES for bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate is CCCc1oc(=O)oc1C(OC(=O)OC(c1ccc([N+](=O)[O-])cc1)c1oc(=O)oc1CCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate?
The InChIKey is IQMAIHKCICIRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O13/c1-3-5-19-23(41-25(30)37-19)21(15-7-11-17(12-8-15)28(33)34)39-27(32)40-22(16-9-13-18(14-10-16)29(35)36)24-20(6-4-2)38-26(31)42-24/h7-14,21-22H,3-6H2,1-2H3.
What are the key properties of bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate?
bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate has a molecular weight of 584.49 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)-(2-oxo-5-propyl-1,3-dioxol-4-yl)methyl] carbonate is sourced from PubChem (CID 87357989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).