(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate

C18H18FNO3 — CID 60564471

IUPAC(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)Oc2c(C)ccc(C)c2C)c1
InChIInChI=1S/C18H18FNO3/c1-10-5-6-11(2)17(12(10)3)23-18(22)15-9-14(20-13(4)21)7-8-16(15)19/h5-9H,1-4H3,(H,20,21)
InChIKeyXPCGOQQPJYLXLR-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.93
Rot. Bonds3

About (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate

(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate (PubChem CID 60564471) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate
PubChem CID60564471
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)Oc2c(C)ccc(C)c2C)c1
InChIInChI=1S/C18H18FNO3/c1-10-5-6-11(2)17(12(10)3)23-18(22)15-9-14(20-13(4)21)7-8-16(15)19/h5-9H,1-4H3,(H,20,21)
InChIKeyXPCGOQQPJYLXLR-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
CID 154775171
[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate
CID 60564307
but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
bromo 5-acetamido-2-methylbenzoate
CID 174576155
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 5-acetamido-2-fluorobenzoate
CID 47571605
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
(3-chloro-4-methylquinolin-2-yl)methyl 5-acetamido-2-fluorobenzoate
CID 71887345
2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
CID 60568176
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
CID 39794864

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate?
The IUPAC name of (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate (CID 60564471) is (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate is CC(=O)Nc1ccc(F)c(C(=O)Oc2c(C)ccc(C)c2C)c1.
What is the InChIKey of (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate?
The InChIKey is XPCGOQQPJYLXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-10-5-6-11(2)17(12(10)3)23-18(22)15-9-14(20-13(4)21)7-8-16(15)19/h5-9H,1-4H3,(H,20,21).
What are the key properties of (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate?
(2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 5-acetamido-2-fluorobenzoate is sourced from PubChem (CID 60564471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).