[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C27H18ClF3N2O7 — CID 14498584

IUPAC[4-(3-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-])c(Cl)c2)cc1
InChIInChI=1S/C27H18ClF3N2O7/c1-16(37-18-3-7-20(8-4-18)39-25-13-2-17(15-32-25)27(29,30)31)26(34)40-21-9-5-19(6-10-21)38-22-11-12-24(33(35)36)23(28)14-22/h2-16H,1H3
InChIKeyVNWPYQGEFNPHRP-UHFFFAOYSA-N
MW574.90 g/mol
LogP7.62
Rot. Bonds9

About [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 14498584) has the molecular formula C27H18ClF3N2O7 and a molecular weight of 574.90 g/mol. Its IUPAC name is [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID14498584
Molecular FormulaC27H18ClF3N2O7
Molecular Weight574.90 g/mol
Exact Mass574.08
IUPAC Name[4-(3-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-])c(Cl)c2)cc1
InChIInChI=1S/C27H18ClF3N2O7/c1-16(37-18-3-7-20(8-4-18)39-25-13-2-17(15-32-25)27(29,30)31)26(34)40-21-9-5-19(6-10-21)38-22-11-12-24(33(35)36)23(28)14-22/h2-16H,1H3
InChIKeyVNWPYQGEFNPHRP-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-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 14498584) is [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [4-(3-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-])c(Cl)c2)cc1.
What is the InChIKey of [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is VNWPYQGEFNPHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2O7/c1-16(37-18-3-7-20(8-4-18)39-25-13-2-17(15-32-25)27(29,30)31)26(34)40-21-9-5-19(6-10-21)38-22-11-12-24(33(35)36)23(28)14-22/h2-16H,1H3.
What are the key properties of [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[4-(3-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-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 14498584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).