(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate

C22H17Cl2F2NO3 — CID 58042382

IUPAC(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2cc(Cl)c(Oc3cnc(C(C)(C)F)c(Cl)c3)cc2F)cc1
InChIInChI=1S/C22H17Cl2F2NO3/c1-12-4-6-13(7-5-12)30-21(28)15-9-16(23)19(10-18(15)25)29-14-8-17(24)20(27-11-14)22(2,3)26/h4-11H,1-3H3
InChIKeyMEKUJVMEWFZSAI-UHFFFAOYSA-N
MW452.28 g/mol
LogP7.05
Rot. Bonds5

About (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate

(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate (PubChem CID 58042382) has the molecular formula C22H17Cl2F2NO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate
PubChem CID58042382
Molecular FormulaC22H17Cl2F2NO3
Molecular Weight452.28 g/mol
Exact Mass451.06
IUPAC Name(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2cc(Cl)c(Oc3cnc(C(C)(C)F)c(Cl)c3)cc2F)cc1
InChIInChI=1S/C22H17Cl2F2NO3/c1-12-4-6-13(7-5-12)30-21(28)15-9-16(23)19(10-18(15)25)29-14-8-17(24)20(27-11-14)22(2,3)26/h4-11H,1-3H3
InChIKeyMEKUJVMEWFZSAI-UHFFFAOYSA-N
XLogP7.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate?
The IUPAC name of (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate (CID 58042382) is (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate.
What is the SMILES notation for (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate?
The canonical SMILES for (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate is Cc1ccc(OC(=O)c2cc(Cl)c(Oc3cnc(C(C)(C)F)c(Cl)c3)cc2F)cc1.
What is the InChIKey of (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate?
The InChIKey is MEKUJVMEWFZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2NO3/c1-12-4-6-13(7-5-12)30-21(28)15-9-16(23)19(10-18(15)25)29-14-8-17(24)20(27-11-14)22(2,3)26/h4-11H,1-3H3.
What are the key properties of (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate?
(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate has a molecular weight of 452.28 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate is sourced from PubChem (CID 58042382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).