1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane

C46H36ClF2N3O5 — CID 164950927

IUPAC1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane
SMILESC1CCOC1.Nc1ccccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F
InChIInChI=1S/C24H17FN2O2.C18H11ClFNO2.C4H8O/c25-24-21(13-7-15-23(24)27(28)29)19-11-4-2-9-17(19)16-8-1-3-10-18(16)20-12-5-6-14-22(20)26;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-2-4-5-3-1/h1-15H,26H2;1-11H;1-4H2
InChIKeyANBIGMFIKGLREN-UHFFFAOYSA-N
MW784.26 g/mol
LogP12.84
Rot. Bonds7

About 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane

1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane (PubChem CID 164950927) has the molecular formula C46H36ClF2N3O5 and a molecular weight of 784.26 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane
PubChem CID164950927
Molecular FormulaC46H36ClF2N3O5
Molecular Weight784.26 g/mol
Exact Mass783.23
IUPAC Name1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane
SMILESC1CCOC1.Nc1ccccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F
InChIInChI=1S/C24H17FN2O2.C18H11ClFNO2.C4H8O/c25-24-21(13-7-15-23(24)27(28)29)19-11-4-2-9-17(19)16-8-1-3-10-18(16)20-12-5-6-14-22(20)26;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-2-4-5-3-1/h1-15H,26H2;1-11H;1-4H2
InChIKeyANBIGMFIKGLREN-UHFFFAOYSA-N
XLogP12.84
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.26
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane?
The IUPAC name of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane (CID 164950927) is 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane.
What is the SMILES notation for 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane?
The canonical SMILES for 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane is C1CCOC1.Nc1ccccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F.
What is the InChIKey of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane?
The InChIKey is ANBIGMFIKGLREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O2.C18H11ClFNO2.C4H8O/c25-24-21(13-7-15-23(24)27(28)29)19-11-4-2-9-17(19)16-8-1-3-10-18(16)20-12-5-6-14-22(20)26;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-2-4-5-3-1/h1-15H,26H2;1-11H;1-4H2.
What are the key properties of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane?
1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane has a molecular weight of 784.26 g/mol, XLogP of 12.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane is sourced from PubChem (CID 164950927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).