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

C27H17Cl2F3N2O7 — CID 14498579

IUPAC[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C27H17Cl2F3N2O7/c1-15(38-17-2-6-19(7-3-17)40-25-23(29)12-16(14-33-25)27(30,31)32)26(35)41-20-8-4-18(5-9-20)39-21-10-11-24(34(36)37)22(28)13-21/h2-15H,1H3
InChIKeyZKLKRYVBYVIXQQ-UHFFFAOYSA-N
MW609.34 g/mol
LogP8.27
Rot. Bonds9

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

[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 14498579) has the molecular formula C27H17Cl2F3N2O7 and a molecular weight of 609.34 g/mol. Its IUPAC name is [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID14498579
Molecular FormulaC27H17Cl2F3N2O7
Molecular Weight609.34 g/mol
Exact Mass608.04
IUPAC Name[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C27H17Cl2F3N2O7/c1-15(38-17-2-6-19(7-3-17)40-25-23(29)12-16(14-33-25)27(30,31)32)26(35)41-20-8-4-18(5-9-20)39-21-10-11-24(34(36)37)22(28)13-21/h2-15H,1H3
InChIKeyZKLKRYVBYVIXQQ-UHFFFAOYSA-N
XLogP8.27
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.34
LogP ≤ 58.27
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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Related Compounds

Haloxyfop-methyl
CID 50896
haloxyfop-P-methyl
CID 13363033
Haloxyfop-etotyl
CID 91743
Ethyl 2-(4-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoate
CID 13772704
Butyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
CID 188088
Propanoic acid, 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, methyl ester, (2S)-
CID 28125539
Ethyl 2-[2-chloro-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CID 12897238
2-[(2-Fluorophenyl)methoxy]ethyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 13132194
2-(4-Fluorobenzyloxy)ethyl 2-[4-(3,5-dichloro-2-pyridyloxy)phenoxy]propionate
CID 13341671
[Acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13389072
2-Butoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CID 13390055
Diethylamino 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13690697

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 14498579) is [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is ZKLKRYVBYVIXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N2O7/c1-15(38-17-2-6-19(7-3-17)40-25-23(29)12-16(14-33-25)27(30,31)32)26(35)41-20-8-4-18(5-9-20)39-21-10-11-24(34(36)37)22(28)13-21/h2-15H,1H3.
What are the key properties of [4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[4-(3-chloro-4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 609.34 g/mol, XLogP of 8.27, 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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 14498579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).