[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate

C16H12F3NO4 — CID 143233935

IUPAC[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1-c1c(OC(=O)C(F)(F)F)cccc1C(N)=O
InChIInChI=1S/C16H12F3NO4/c1-23-11-7-3-2-5-9(11)13-10(14(20)21)6-4-8-12(13)24-15(22)16(17,18)19/h2-8H,1H3,(H2,20,21)
InChIKeyUCXJLIHAHXWBGU-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.93
Rot. Bonds4

About [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate

[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 143233935) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID143233935
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1-c1c(OC(=O)C(F)(F)F)cccc1C(N)=O
InChIInChI=1S/C16H12F3NO4/c1-23-11-7-3-2-5-9(11)13-10(14(20)21)6-4-8-12(13)24-15(22)16(17,18)19/h2-8H,1H3,(H2,20,21)
InChIKeyUCXJLIHAHXWBGU-UHFFFAOYSA-N
XLogP2.93
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
[(2-methoxybenzoyl)amino] 2,2,2-trifluoroacetate
CID 141193046
[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 142933924
2,3-dimethoxybenzamide;hydrate
CID 141005510
2-(2-methoxy-5-methylphenyl)benzamide
CID 66715055
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
2,2,3,3,3-pentafluoropropanoyl 2-methoxybenzoate
CID 91714935
3-methoxy-2-(2-propan-2-yloxyphenyl)benzoic acid
CID 19594924
5-(2-methoxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 116828514
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate (CID 143233935) is [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate is COc1ccccc1-c1c(OC(=O)C(F)(F)F)cccc1C(N)=O.
What is the InChIKey of [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is UCXJLIHAHXWBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-23-11-7-3-2-5-9(11)13-10(14(20)21)6-4-8-12(13)24-15(22)16(17,18)19/h2-8H,1H3,(H2,20,21).
What are the key properties of [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate?
[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 339.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 143233935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).