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

C27H18ClF3N2O7 — CID 14498585

IUPAC[4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C27H18ClF3N2O7/c1-16(37-19-4-8-21(9-5-19)39-25-13-2-17(15-32-25)27(29,30)31)26(34)40-22-10-6-20(7-11-22)38-24-12-3-18(33(35)36)14-23(24)28/h2-16H,1H3
InChIKeyQZIWDBKNQDDSHY-UHFFFAOYSA-N
MW574.90 g/mol
LogP7.62
Rot. Bonds9

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

[4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 14498585) has the molecular formula C27H18ClF3N2O7 and a molecular weight of 574.90 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID14498585
Molecular FormulaC27H18ClF3N2O7
Molecular Weight574.90 g/mol
Exact Mass574.08
IUPAC Name[4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C27H18ClF3N2O7/c1-16(37-19-4-8-21(9-5-19)39-25-13-2-17(15-32-25)27(29,30)31)26(34)40-22-10-6-20(7-11-22)38-24-12-3-18(33(35)36)14-23(24)28/h2-16H,1H3
InChIKeyQZIWDBKNQDDSHY-UHFFFAOYSA-N
XLogP7.62
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 57.62
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-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 14498585) is [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is QZIWDBKNQDDSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2O7/c1-16(37-19-4-8-21(9-5-19)39-25-13-2-17(15-32-25)27(29,30)31)26(34)40-22-10-6-20(7-11-22)38-24-12-3-18(33(35)36)14-23(24)28/h2-16H,1H3.
What are the key properties of [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 574.90 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 14498585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).