[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate

C18H18FNO3 — CID 7472999

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H18FNO3/c1-11-8-12(2)17(13(3)9-11)18(22)23-10-16(21)20-15-6-4-14(19)5-7-15/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyWOFJUZSRCFPHKY-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.55
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 7472999) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID7472999
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H18FNO3/c1-11-8-12(2)17(13(3)9-11)18(22)23-10-16(21)20-15-6-4-14(19)5-7-15/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyWOFJUZSRCFPHKY-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7473058
(2-anilino-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472995
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
2-(4-amino-2,6-dimethylphenoxy)-N-(4-fluorophenyl)acetamide
CID 63692768
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 7472999) is [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is WOFJUZSRCFPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-8-12(2)17(13(3)9-11)18(22)23-10-16(21)20-15-6-4-14(19)5-7-15/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 7472999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).