[2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate

C24H20F3NO4 — CID 86754495

IUPAC[2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate
SMILESO=C(NCCCOc1ccccc1OC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)19-13-11-17(12-14-19)22(29)28-15-6-16-31-20-9-4-5-10-21(20)32-23(30)18-7-2-1-3-8-18/h1-5,7-14H,6,15-16H2,(H,28,29)
InChIKeyXIKFQWSVUGSJME-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.12
Rot. Bonds8

About [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate

[2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate (PubChem CID 86754495) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate.

Molecular Properties

Compound Name[2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate
PubChem CID86754495
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name[2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate
SMILESO=C(NCCCOc1ccccc1OC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO4/c25-24(26,27)19-13-11-17(12-14-19)22(29)28-15-6-16-31-20-9-4-5-10-21(20)32-23(30)18-7-2-1-3-8-18/h1-5,7-14H,6,15-16H2,(H,28,29)
InChIKeyXIKFQWSVUGSJME-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 2222870
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(2-methoxyphenoxy)methyl]phenyl}-propanoic acid
CID 46887090
N-(4-(trifluoromethyl)benzyl)-4-phenoxybenzamide
CID 44405448
3-[(2-methoxyphenoxy)methyl]-N-propylbenzamide
CID 2165907
2-{4-n-Propoxy-3-[(4-trifluoromethylbenzoylamino)methyl]phenylmethyl}butyric acid
CID 24890685
4'-Butoxy-3'-[4-(trifluoromethyl)-2-fluorobenzoylaminomethyl]-4-biphenylcarboxylic acid
CID 45375886
4'-Butoxy-3'-[4-(trifluoromethyl)-2-fluorobenzoylaminomethyl]-3-biphenylcarboxylic acid
CID 46879867
4'-Butoxy-3'-[4-(trifluoromethyl)-2-fluorobenzoylaminomethyl]-2-fluoro-4-biphenylcarboxylic acid
CID 46879906
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 46947853
N-[2-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzamide
CID 46947855
4-({[5-Fluoro-2-(4-fluorophenoxy)benzoyl]amino}methyl)benzoic acid
CID 58905388
N-(1-benzylpiperidin-4-yl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide
CID 71585157

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate?
The IUPAC name of [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate (CID 86754495) is [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate.
What is the SMILES notation for [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate?
The canonical SMILES for [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate is O=C(NCCCOc1ccccc1OC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate?
The InChIKey is XIKFQWSVUGSJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c25-24(26,27)19-13-11-17(12-14-19)22(29)28-15-6-16-31-20-9-4-5-10-21(20)32-23(30)18-7-2-1-3-8-18/h1-5,7-14H,6,15-16H2,(H,28,29).
What are the key properties of [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate?
[2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate has a molecular weight of 443.42 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[4-(trifluoromethyl)benzoyl]amino]propoxy]phenyl] benzoate is sourced from PubChem (CID 86754495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).