2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane

C18H22F4N2O5Si — CID 140956816

IUPAC2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc([N+](=O)[O-])c1-c1cc(OC(F)F)ccc1OC(F)F
InChIInChI=1S/C18H22F4N2O5Si/c1-30(2,3)9-8-27-11-23-7-6-14(24(25)26)16(23)13-10-12(28-17(19)20)4-5-15(13)29-18(21)22/h4-7,10,17-18H,8-9,11H2,1-3H3
InChIKeyJYVHTEBUQRDWMV-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.58
Rot. Bonds11

About 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140956816) has the molecular formula C18H22F4N2O5Si and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID140956816
Molecular FormulaC18H22F4N2O5Si
Molecular Weight450.46 g/mol
Exact Mass450.12
IUPAC Name2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc([N+](=O)[O-])c1-c1cc(OC(F)F)ccc1OC(F)F
InChIInChI=1S/C18H22F4N2O5Si/c1-30(2,3)9-8-27-11-23-7-6-14(24(25)26)16(23)13-10-12(28-17(19)20)4-5-15(13)29-18(21)22/h4-7,10,17-18H,8-9,11H2,1-3H3
InChIKeyJYVHTEBUQRDWMV-UHFFFAOYSA-N
XLogP5.58
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane (CID 140956816) is 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ccc([N+](=O)[O-])c1-c1cc(OC(F)F)ccc1OC(F)F.
What is the InChIKey of 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is JYVHTEBUQRDWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O5Si/c1-30(2,3)9-8-27-11-23-7-6-14(24(25)26)16(23)13-10-12(28-17(19)20)4-5-15(13)29-18(21)22/h4-7,10,17-18H,8-9,11H2,1-3H3.
What are the key properties of 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 450.46 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,5-bis(difluoromethoxy)phenyl]-3-nitropyrrol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140956816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).