[4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C27H19F3N2O7 — CID 14498583

IUPAC[4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Oc1ccc(Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H19F3N2O7/c1-17(36-19-7-11-21(12-8-19)38-25-15-6-18(16-31-25)27(28,29)30)26(33)39-22-13-9-20(10-14-22)37-24-5-3-2-4-23(24)32(34)35/h2-17H,1H3
InChIKeyACTCOHRQSHJLRD-UHFFFAOYSA-N
MW540.45 g/mol
LogP6.97
Rot. Bonds9

About [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

[4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 14498583) has the molecular formula C27H19F3N2O7 and a molecular weight of 540.45 g/mol. Its IUPAC name is [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID14498583
Molecular FormulaC27H19F3N2O7
Molecular Weight540.45 g/mol
Exact Mass540.11
IUPAC Name[4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Oc1ccc(Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H19F3N2O7/c1-17(36-19-7-11-21(12-8-19)38-25-15-6-18(16-31-25)27(28,29)30)26(33)39-22-13-9-20(10-14-22)37-24-5-3-2-4-23(24)32(34)35/h2-17H,1H3
InChIKeyACTCOHRQSHJLRD-UHFFFAOYSA-N
XLogP6.97
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 14498583) is [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Oc1ccc(Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is ACTCOHRQSHJLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O7/c1-17(36-19-7-11-21(12-8-19)38-25-15-6-18(16-31-25)27(28,29)30)26(33)39-22-13-9-20(10-14-22)37-24-5-3-2-4-23(24)32(34)35/h2-17H,1H3.
What are the key properties of [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 540.45 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 14498583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).