1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene

C32H22F3N2O7P — CID 20750494

IUPAC1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22F3N2O7P/c1-21-18-22(36(38)39)12-15-28(21)44-30-17-14-24(43-29-16-13-23(37(40)41)19-27(29)32(33,34)35)20-31(30)45(42,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-20H,1H3
InChIKeyHULBQGUCOPJLTA-UHFFFAOYSA-N
MW634.50 g/mol
LogP8.05
Rot. Bonds9

About 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene

1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene (PubChem CID 20750494) has the molecular formula C32H22F3N2O7P and a molecular weight of 634.50 g/mol. Its IUPAC name is 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
PubChem CID20750494
Molecular FormulaC32H22F3N2O7P
Molecular Weight634.50 g/mol
Exact Mass634.11
IUPAC Name1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22F3N2O7P/c1-21-18-22(36(38)39)12-15-28(21)44-30-17-14-24(43-29-16-13-23(37(40)41)19-27(29)32(33,34)35)20-31(30)45(42,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-20H,1H3
InChIKeyHULBQGUCOPJLTA-UHFFFAOYSA-N
XLogP8.05
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline
CID 20750532
1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene
CID 159045288
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene
CID 154350802
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511
2-methyl-4-nitro-1-phenylperoxybenzene
CID 150369813
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
CID 1324253

Frequently Asked Questions

What is the IUPAC name of 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene?
The IUPAC name of 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene (CID 20750494) is 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene?
The InChIKey is HULBQGUCOPJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N2O7P/c1-21-18-22(36(38)39)12-15-28(21)44-30-17-14-24(43-29-16-13-23(37(40)41)19-27(29)32(33,34)35)20-31(30)45(42,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-20H,1H3.
What are the key properties of 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene?
1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene has a molecular weight of 634.50 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene is sourced from PubChem (CID 20750494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).