(2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate

C18H18FNO3 — CID 60566761

IUPAC(2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)Oc2cc(C)cc(C)c2C)ccc1F
InChIInChI=1S/C18H18FNO3/c1-10-7-11(2)12(3)17(8-10)23-18(22)14-5-6-15(19)16(9-14)20-13(4)21/h5-9H,1-4H3,(H,20,21)
InChIKeyHXYXXKRONXCGHB-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.93
Rot. Bonds3

About (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate

(2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate (PubChem CID 60566761) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate.

Molecular Properties

Compound Name(2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate
PubChem CID60566761
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)Oc2cc(C)cc(C)c2C)ccc1F
InChIInChI=1S/C18H18FNO3/c1-10-7-11(2)12(3)17(8-10)23-18(22)14-5-6-15(19)16(9-14)20-13(4)21/h5-9H,1-4H3,(H,20,21)
InChIKeyHXYXXKRONXCGHB-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-(1,3-thiazol-4-ylmethoxy)phenyl] 3-acetamido-4-fluorobenzoate
CID 75524740
dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 92683584
(2R)-N-(3,4-difluorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 38261962
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601
3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
CID 60567516
(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
CID 47069815
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
CID 60564285
1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate
CID 75518259
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate?
The IUPAC name of (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate (CID 60566761) is (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate.
What is the SMILES notation for (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate?
The canonical SMILES for (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate is CC(=O)Nc1cc(C(=O)Oc2cc(C)cc(C)c2C)ccc1F.
What is the InChIKey of (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate?
The InChIKey is HXYXXKRONXCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-10-7-11(2)12(3)17(8-10)23-18(22)14-5-6-15(19)16(9-14)20-13(4)21/h5-9H,1-4H3,(H,20,21).
What are the key properties of (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate?
(2,3,5-trimethylphenyl) 3-acetamido-4-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 (2,3,5-trimethylphenyl) 3-acetamido-4-fluorobenzoate is sourced from PubChem (CID 60566761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).