methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate

C24H18F3NO3 — CID 23122339

IUPACmethyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccccc2NCC#Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F3NO3/c1-30-23(29)18-7-4-8-20(16-18)31-22-10-3-2-9-21(22)28-15-5-6-17-11-13-19(14-12-17)24(25,26)27/h2-4,7-14,16,28H,15H2,1H3
InChIKeyXMIWIYDDCWAAJQ-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.75
Rot. Bonds5

About methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate

methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate (PubChem CID 23122339) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate
PubChem CID23122339
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Namemethyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccccc2NCC#Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F3NO3/c1-30-23(29)18-7-4-8-20(16-18)31-22-10-3-2-9-21(22)28-15-5-6-17-11-13-19(14-12-17)24(25,26)27/h2-4,7-14,16,28H,15H2,1H3
InChIKeyXMIWIYDDCWAAJQ-UHFFFAOYSA-N
XLogP5.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
CID 23122298
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122341
methyl 3-(4-ethynylphenoxy)benzoate
CID 154815146
2-(2-phenoxyanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7922856
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
N-[2-(3-methylphenoxy)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 2542213
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122355
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
methyl 3-(2-fluoro-3-propan-2-yloxyphenoxy)benzoate
CID 67483724
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate
CID 67554268

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate?
The IUPAC name of methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate (CID 23122339) is methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate?
The canonical SMILES for methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate is COC(=O)c1cccc(Oc2ccccc2NCC#Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate?
The InChIKey is XMIWIYDDCWAAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-30-23(29)18-7-4-8-20(16-18)31-22-10-3-2-9-21(22)28-15-5-6-17-11-13-19(14-12-17)24(25,26)27/h2-4,7-14,16,28H,15H2,1H3.
What are the key properties of methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate?
methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate has a molecular weight of 425.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate is sourced from PubChem (CID 23122339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).