4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C20H8F5N3O4 — CID 4134792

IUPAC4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1
InChIInChI=1S/C20H8F5N3O4/c21-15-14(16(22)18(24)19(25)17(15)23)20-27-11-6-9(1-4-13(11)32-20)26-7-8-5-10(28(30)31)2-3-12(8)29/h1-7,29H/b26-7+
InChIKeyLCHXCIILDVDBTD-IOXBOXJCSA-N
MW449.29 g/mol
LogP5.55
Rot. Bonds4

About 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 4134792) has the molecular formula C20H8F5N3O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID4134792
Molecular FormulaC20H8F5N3O4
Molecular Weight449.29 g/mol
Exact Mass449.04
IUPAC Name4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1
InChIInChI=1S/C20H8F5N3O4/c21-15-14(16(22)18(24)19(25)17(15)23)20-27-11-6-9(1-4-13(11)32-20)26-7-8-5-10(28(30)31)2-3-12(8)29/h1-7,29H/b26-7+
InChIKeyLCHXCIILDVDBTD-IOXBOXJCSA-N
XLogP5.55
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 4134792) is 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1.
What is the InChIKey of 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is LCHXCIILDVDBTD-IOXBOXJCSA-N. The full InChI is InChI=1S/C20H8F5N3O4/c21-15-14(16(22)18(24)19(25)17(15)23)20-27-11-6-9(1-4-13(11)32-20)26-7-8-5-10(28(30)31)2-3-12(8)29/h1-7,29H/b26-7+.
What are the key properties of 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 449.29 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 4134792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).