4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate

C29H30F5NO5Si — CID 175593065

IUPAC4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate
SMILESCOC(=O)c1ccccc1F.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(C(N)=O)cc1C1(O[Si](C)(C)C)CC1
InChIInChI=1S/C21H23F4NO3Si.C8H7FO2/c1-12-9-13(22)5-6-17(12)28-18-11-15(21(23,24)25)14(19(26)27)10-16(18)20(7-8-20)29-30(2,3)4;1-11-8(10)6-4-2-3-5-7(6)9/h5-6,9-11H,7-8H2,1-4H3,(H2,26,27);2-5H,1H3
InChIKeyDOZJNKMUBJUPFO-UHFFFAOYSA-N
MW595.64 g/mol
LogP7.50
Rot. Bonds7

About 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate

4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate (PubChem CID 175593065) has the molecular formula C29H30F5NO5Si and a molecular weight of 595.64 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate
PubChem CID175593065
Molecular FormulaC29H30F5NO5Si
Molecular Weight595.64 g/mol
Exact Mass595.18
IUPAC Name4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate
SMILESCOC(=O)c1ccccc1F.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(C(N)=O)cc1C1(O[Si](C)(C)C)CC1
InChIInChI=1S/C21H23F4NO3Si.C8H7FO2/c1-12-9-13(22)5-6-17(12)28-18-11-15(21(23,24)25)14(19(26)27)10-16(18)20(7-8-20)29-30(2,3)4;1-11-8(10)6-4-2-3-5-7(6)9/h5-6,9-11H,7-8H2,1-4H3,(H2,26,27);2-5H,1H3
InChIKeyDOZJNKMUBJUPFO-UHFFFAOYSA-N
XLogP7.50
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate?
The IUPAC name of 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate (CID 175593065) is 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate.
What is the SMILES notation for 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate?
The canonical SMILES for 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate is COC(=O)c1ccccc1F.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(C(N)=O)cc1C1(O[Si](C)(C)C)CC1.
What is the InChIKey of 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate?
The InChIKey is DOZJNKMUBJUPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO3Si.C8H7FO2/c1-12-9-13(22)5-6-17(12)28-18-11-15(21(23,24)25)14(19(26)27)10-16(18)20(7-8-20)29-30(2,3)4;1-11-8(10)6-4-2-3-5-7(6)9/h5-6,9-11H,7-8H2,1-4H3,(H2,26,27);2-5H,1H3.
What are the key properties of 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate?
4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate has a molecular weight of 595.64 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate is sourced from PubChem (CID 175593065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).