bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate

C29H20F6N4O9 — CID 167442808

IUPACbis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate
SMILESO=C(OC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1)OC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20F6N4O9/c30-28(31,32)21-9-15(13-36-25(21)40)11-23(17-1-5-19(6-2-17)38(43)44)47-27(42)48-24(18-3-7-20(8-4-18)39(45)46)12-16-10-22(29(33,34)35)26(41)37-14-16/h1-10,13-14,23-24H,11-12H2,(H,36,40)(H,37,41)
InChIKeyUDUUQYHETQPTJC-UHFFFAOYSA-N
MW682.49 g/mol
LogP6.34
Rot. Bonds10

About bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate

bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate (PubChem CID 167442808) has the molecular formula C29H20F6N4O9 and a molecular weight of 682.49 g/mol. Its IUPAC name is bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate
PubChem CID167442808
Molecular FormulaC29H20F6N4O9
Molecular Weight682.49 g/mol
Exact Mass682.11
IUPAC Namebis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate
SMILESO=C(OC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1)OC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20F6N4O9/c30-28(31,32)21-9-15(13-36-25(21)40)11-23(17-1-5-19(6-2-17)38(43)44)47-27(42)48-24(18-3-7-20(8-4-18)39(45)46)12-16-10-22(29(33,34)35)26(41)37-14-16/h1-10,13-14,23-24H,11-12H2,(H,36,40)(H,37,41)
InChIKeyUDUUQYHETQPTJC-UHFFFAOYSA-N
XLogP6.34
TPSA187.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate?
The IUPAC name of bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate (CID 167442808) is bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate.
What is the SMILES notation for bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate?
The canonical SMILES for bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate is O=C(OC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1)OC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate?
The InChIKey is UDUUQYHETQPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N4O9/c30-28(31,32)21-9-15(13-36-25(21)40)11-23(17-1-5-19(6-2-17)38(43)44)47-27(42)48-24(18-3-7-20(8-4-18)39(45)46)12-16-10-22(29(33,34)35)26(41)37-14-16/h1-10,13-14,23-24H,11-12H2,(H,36,40)(H,37,41).
What are the key properties of bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate?
bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate has a molecular weight of 682.49 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-nitrophenyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl] carbonate is sourced from PubChem (CID 167442808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).