[4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate

C23H14F7NO3 — CID 135003848

IUPAC[4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C)cc2)c(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C23H14F7NO3/c1-10-3-5-12(6-4-10)14-8-7-13(34-11(2)32)9-15(14)22(33)31-21-19(26)17(24)16(23(28,29)30)18(25)20(21)27/h3-9H,1-2H3,(H,31,33)
InChIKeyJMNKSFVHLYKCAC-UHFFFAOYSA-N
MW485.36 g/mol
LogP6.41
Rot. Bonds4

About [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate

[4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate (PubChem CID 135003848) has the molecular formula C23H14F7NO3 and a molecular weight of 485.36 g/mol. Its IUPAC name is [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
PubChem CID135003848
Molecular FormulaC23H14F7NO3
Molecular Weight485.36 g/mol
Exact Mass485.09
IUPAC Name[4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C)cc2)c(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C23H14F7NO3/c1-10-3-5-12(6-4-10)14-8-7-13(34-11(2)32)9-15(14)22(33)31-21-19(26)17(24)16(23(28,29)30)18(25)20(21)27/h3-9H,1-2H3,(H,31,33)
InChIKeyJMNKSFVHLYKCAC-UHFFFAOYSA-N
XLogP6.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(4-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
CID 135055453
5-bromo-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
CID 56647411
methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate
CID 122443673
[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118147467
3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513305
(4-methylphenyl) acetate;zinc
CID 159589232
1-ethyl-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19280765
4-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
CID 86708437
5-methyl-2-(4-methylphenyl)-N-phenylbenzamide
CID 173213744
2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 122443667
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
1-[5-fluoro-2-(4-methylphenyl)phenyl]ethanone
CID 175647024

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate (CID 135003848) is [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C)cc2)c(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1.
What is the InChIKey of [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is JMNKSFVHLYKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F7NO3/c1-10-3-5-12(6-4-10)14-8-7-13(34-11(2)32)9-15(14)22(33)31-21-19(26)17(24)16(23(28,29)30)18(25)20(21)27/h3-9H,1-2H3,(H,31,33).
What are the key properties of [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
[4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 485.36 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 135003848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).