methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate

C19H18F3NO4 — CID 139944382

IUPACmethyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate
SMILESCOCCNC(=O)c1cc(C(F)(F)F)ccc1-c1ccccc1C(=O)OC
InChIInChI=1S/C19H18F3NO4/c1-26-10-9-23-17(24)16-11-12(19(20,21)22)7-8-14(16)13-5-3-4-6-15(13)18(25)27-2/h3-8,11H,9-10H2,1-2H3,(H,23,24)
InChIKeyYYUXADNLJRSCKE-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate

methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate (PubChem CID 139944382) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate
PubChem CID139944382
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate
SMILESCOCCNC(=O)c1cc(C(F)(F)F)ccc1-c1ccccc1C(=O)OC
InChIInChI=1S/C19H18F3NO4/c1-26-10-9-23-17(24)16-11-12(19(20,21)22)7-8-14(16)13-5-3-4-6-15(13)18(25)27-2/h3-8,11H,9-10H2,1-2H3,(H,23,24)
InChIKeyYYUXADNLJRSCKE-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(perfluoropropanoyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10196170
methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
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CID 16102918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate (CID 139944382) is methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate is COCCNC(=O)c1cc(C(F)(F)F)ccc1-c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is YYUXADNLJRSCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-26-10-9-23-17(24)16-11-12(19(20,21)22)7-8-14(16)13-5-3-4-6-15(13)18(25)27-2/h3-8,11H,9-10H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate?
methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 381.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 139944382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).